N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C45H52N10O8S4 — CID 87760866

IUPACN-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4ncccc4N)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4ncccn4)CC3)s2)c1
InChIInChI=1S/C23H27N5O4S2.C22H25N5O4S2/c1-32-18-5-2-4-16(14-18)23(29)26-15-19-7-8-21(33-19)34(30,31)28-12-9-17(10-13-28)27-22-20(24)6-3-11-25-22;1-31-18-5-2-4-16(14-18)21(28)25-15-19-6-7-20(32-19)33(29,30)27-12-8-17(9-13-27)26-22-23-10-3-11-24-22/h2-8,11,14,17H,9-10,12-13,15,24H2,1H3,(H,25,27)(H,26,29);2-7,10-11,14,17H,8-9,12-13,15H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyXLVOJYSDGFLQIA-UHFFFAOYSA-N
MW989.24 g/mol
LogP5.67
Rot. Bonds16

About N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 87760866) has the molecular formula C45H52N10O8S4 and a molecular weight of 989.24 g/mol. Its IUPAC name is N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID87760866
Molecular FormulaC45H52N10O8S4
Molecular Weight989.24 g/mol
Exact Mass988.29
IUPAC NameN-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4ncccc4N)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4ncccn4)CC3)s2)c1
InChIInChI=1S/C23H27N5O4S2.C22H25N5O4S2/c1-32-18-5-2-4-16(14-18)23(29)26-15-19-7-8-21(33-19)34(30,31)28-12-9-17(10-13-28)27-22-20(24)6-3-11-25-22;1-31-18-5-2-4-16(14-18)21(28)25-15-19-6-7-20(32-19)33(29,30)27-12-8-17(9-13-27)26-22-23-10-3-11-24-22/h2-8,11,14,17H,9-10,12-13,15,24H2,1H3,(H,25,27)(H,26,29);2-7,10-11,14,17H,8-9,12-13,15H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyXLVOJYSDGFLQIA-UHFFFAOYSA-N
XLogP5.67
TPSA240.17 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.24
LogP ≤ 55.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 87760866) is N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4ncccc4N)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4ncccn4)CC3)s2)c1.
What is the InChIKey of N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is XLVOJYSDGFLQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2.C22H25N5O4S2/c1-32-18-5-2-4-16(14-18)23(29)26-15-19-7-8-21(33-19)34(30,31)28-12-9-17(10-13-28)27-22-20(24)6-3-11-25-22;1-31-18-5-2-4-16(14-18)21(28)25-15-19-6-7-20(32-19)33(29,30)27-12-8-17(9-13-27)26-22-23-10-3-11-24-22/h2-8,11,14,17H,9-10,12-13,15,24H2,1H3,(H,25,27)(H,26,29);2-7,10-11,14,17H,8-9,12-13,15H2,1H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 989.24 g/mol, XLogP of 5.67, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[(3-amino-2-pyridinyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(pyrimidin-2-ylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 87760866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).