3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide

C115H133BrN26O6S3 — CID 167629791

IUPAC3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N(CC1CCN(C)CC1)c1c(C)csc1C(=O)NCc1ccc2c(N)nccc2c1.CC1=NCC(C(=O)NCc2ccc3c(N)nccc3c2)=C1NCC1CCN(C)CC1.CN1CCC(CNc2cccc3sc(C(=O)NCc4ccc5c(N)nccc5c4)cc23)CC1.CN1CCC(CNc2cnn(C)c2C(=O)NCc2ccc3c(N)nccc3c2)CC1.Nc1nccc2cc(CNC(=O)c3cc4c(Br)cccc4s3)ccc12
InChIInChI=1S/C26H29N5OS.C25H31N5O2S.C23H30N6O.C22H29N7O.C19H14BrN3OS/c1-31-11-8-17(9-12-31)15-29-22-3-2-4-23-21(22)14-24(33-23)26(32)30-16-18-5-6-20-19(13-18)7-10-28-25(20)27;1-16-15-33-23(22(16)30(17(2)31)14-18-7-10-29(3)11-8-18)25(32)28-13-19-4-5-21-20(12-19)6-9-27-24(21)26;1-15-21(27-12-16-6-9-29(2)10-7-16)20(14-26-15)23(30)28-13-17-3-4-19-18(11-17)5-8-25-22(19)24;1-28-9-6-15(7-10-28)12-25-19-14-27-29(2)20(19)22(30)26-13-16-3-4-18-17(11-16)5-8-24-21(18)23;20-15-2-1-3-16-14(15)9-17(25-16)19(24)23-10-11-4-5-13-12(8-11)6-7-22-18(13)21/h2-7,10,13-14,17,29H,8-9,11-12,15-16H2,1H3,(H2,27,28)(H,30,32);4-6,9,12,15,18H,7-8,10-11,13-14H2,1-3H3,(H2,26,27)(H,28,32);3-5,8,11,16,27H,6-7,9-10,12-14H2,1-2H3,(H2,24,25)(H,28,30);3-5,8,11,14-15,25H,6-7,9-10,12-13H2,1-2H3,(H2,23,24)(H,26,30);1-9H,10H2,(H2,21,22)(H,23,24)
InChIKeyNPXPYPBAEWTIKG-UHFFFAOYSA-N
MW2151.61 g/mol
LogP17.58
Rot. Bonds27

About 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide

3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide (PubChem CID 167629791) has the molecular formula C115H133BrN26O6S3 and a molecular weight of 2151.61 g/mol. Its IUPAC name is 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide
PubChem CID167629791
Molecular FormulaC115H133BrN26O6S3
Molecular Weight2151.61 g/mol
Exact Mass2148.92
IUPAC Name3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N(CC1CCN(C)CC1)c1c(C)csc1C(=O)NCc1ccc2c(N)nccc2c1.CC1=NCC(C(=O)NCc2ccc3c(N)nccc3c2)=C1NCC1CCN(C)CC1.CN1CCC(CNc2cccc3sc(C(=O)NCc4ccc5c(N)nccc5c4)cc23)CC1.CN1CCC(CNc2cnn(C)c2C(=O)NCc2ccc3c(N)nccc3c2)CC1.Nc1nccc2cc(CNC(=O)c3cc4c(Br)cccc4s3)ccc12
InChIInChI=1S/C26H29N5OS.C25H31N5O2S.C23H30N6O.C22H29N7O.C19H14BrN3OS/c1-31-11-8-17(9-12-31)15-29-22-3-2-4-23-21(22)14-24(33-23)26(32)30-16-18-5-6-20-19(13-18)7-10-28-25(20)27;1-16-15-33-23(22(16)30(17(2)31)14-18-7-10-29(3)11-8-18)25(32)28-13-19-4-5-21-20(12-19)6-9-27-24(21)26;1-15-21(27-12-16-6-9-29(2)10-7-16)20(14-26-15)23(30)28-13-17-3-4-19-18(11-17)5-8-25-22(19)24;1-28-9-6-15(7-10-28)12-25-19-14-27-29(2)20(19)22(30)26-13-16-3-4-18-17(11-16)5-8-24-21(18)23;20-15-2-1-3-16-14(15)9-17(25-16)19(24)23-10-11-4-5-13-12(8-11)6-7-22-18(13)21/h2-7,10,13-14,17,29H,8-9,11-12,15-16H2,1H3,(H2,27,28)(H,30,32);4-6,9,12,15,18H,7-8,10-11,13-14H2,1-3H3,(H2,26,27)(H,28,32);3-5,8,11,16,27H,6-7,9-10,12-14H2,1-2H3,(H2,24,25)(H,28,30);3-5,8,11,14-15,25H,6-7,9-10,12-13H2,1-2H3,(H2,23,24)(H,26,30);1-9H,10H2,(H2,21,22)(H,23,24)
InChIKeyNPXPYPBAEWTIKG-UHFFFAOYSA-N
XLogP17.58
TPSA439.59 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002151.61
LogP ≤ 517.58
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Analyze 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide (CID 167629791) is 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide is CC(=O)N(CC1CCN(C)CC1)c1c(C)csc1C(=O)NCc1ccc2c(N)nccc2c1.CC1=NCC(C(=O)NCc2ccc3c(N)nccc3c2)=C1NCC1CCN(C)CC1.CN1CCC(CNc2cccc3sc(C(=O)NCc4ccc5c(N)nccc5c4)cc23)CC1.CN1CCC(CNc2cnn(C)c2C(=O)NCc2ccc3c(N)nccc3c2)CC1.Nc1nccc2cc(CNC(=O)c3cc4c(Br)cccc4s3)ccc12.
What is the InChIKey of 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is NPXPYPBAEWTIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS.C25H31N5O2S.C23H30N6O.C22H29N7O.C19H14BrN3OS/c1-31-11-8-17(9-12-31)15-29-22-3-2-4-23-21(22)14-24(33-23)26(32)30-16-18-5-6-20-19(13-18)7-10-28-25(20)27;1-16-15-33-23(22(16)30(17(2)31)14-18-7-10-29(3)11-8-18)25(32)28-13-19-4-5-21-20(12-19)6-9-27-24(21)26;1-15-21(27-12-16-6-9-29(2)10-7-16)20(14-26-15)23(30)28-13-17-3-4-19-18(11-17)5-8-25-22(19)24;1-28-9-6-15(7-10-28)12-25-19-14-27-29(2)20(19)22(30)26-13-16-3-4-18-17(11-16)5-8-24-21(18)23;20-15-2-1-3-16-14(15)9-17(25-16)19(24)23-10-11-4-5-13-12(8-11)6-7-22-18(13)21/h2-7,10,13-14,17,29H,8-9,11-12,15-16H2,1H3,(H2,27,28)(H,30,32);4-6,9,12,15,18H,7-8,10-11,13-14H2,1-3H3,(H2,26,27)(H,28,32);3-5,8,11,16,27H,6-7,9-10,12-14H2,1-2H3,(H2,24,25)(H,28,30);3-5,8,11,14-15,25H,6-7,9-10,12-13H2,1-2H3,(H2,23,24)(H,26,30);1-9H,10H2,(H2,21,22)(H,23,24).
What are the key properties of 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide?
3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 2151.61 g/mol, XLogP of 17.58, 27 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-bromo-1-benzothiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]pyrazole-5-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-2H-pyrrole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167629791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).