N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one

C102H135FN12O7S8 — CID 158780642

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one
SMILESCCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CCC(C)N(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CCCCOCCOCCOCCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIInChI=1S/C31H46N4O4S2.C25H34N4OS2.C23H27FN2OS2.C23H28N2OS2/c1-4-5-16-37-18-20-39-21-19-38-17-8-13-32-14-11-28(36)34-31-29(30-33-25-9-6-7-10-26(25)40-30)24-12-15-35(23(2)3)22-27(24)41-31;1-6-17(4)28(5)13-12-22(30)27-25-23(24-26-19-9-7-8-10-20(19)31-24)18-11-14-29(16(2)3)15-21(18)32-25;1-3-14(2)5-4-6-16(27)12-20-22(17-9-10-25-13-21(17)28-20)23-26-18-11-15(24)7-8-19(18)29-23;1-3-15(2)7-6-8-16(26)13-20-22(17-11-12-24-14-21(17)27-20)23-25-18-9-4-5-10-19(18)28-23/h6-7,9-10,23,32H,4-5,8,11-22H2,1-3H3,(H,34,36);7-10,16-17H,6,11-15H2,1-5H3,(H,27,30);7-8,11,14,25H,3-6,9-10,12-13H2,1-2H3;4-5,9-10,15,24H,3,6-8,11-14H2,1-2H3
InChIKeyIRAOBSYWWVSMAZ-UHFFFAOYSA-N
MW1916.81 g/mol
LogP23.94
Rot. Bonds43

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one (PubChem CID 158780642) has the molecular formula C102H135FN12O7S8 and a molecular weight of 1916.81 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one
PubChem CID158780642
Molecular FormulaC102H135FN12O7S8
Molecular Weight1916.81 g/mol
Exact Mass1914.83
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one
SMILESCCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CCC(C)N(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CCCCOCCOCCOCCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIInChI=1S/C31H46N4O4S2.C25H34N4OS2.C23H27FN2OS2.C23H28N2OS2/c1-4-5-16-37-18-20-39-21-19-38-17-8-13-32-14-11-28(36)34-31-29(30-33-25-9-6-7-10-26(25)40-30)24-12-15-35(23(2)3)22-27(24)41-31;1-6-17(4)28(5)13-12-22(30)27-25-23(24-26-19-9-7-8-10-20(19)31-24)18-11-14-29(16(2)3)15-21(18)32-25;1-3-14(2)5-4-6-16(27)12-20-22(17-9-10-25-13-21(17)28-20)23-26-18-11-15(24)7-8-19(18)29-23;1-3-15(2)7-6-8-16(26)13-20-22(17-11-12-24-14-21(17)27-20)23-25-18-9-4-5-10-19(18)28-23/h6-7,9-10,23,32H,4-5,8,11-22H2,1-3H3,(H,34,36);7-10,16-17H,6,11-15H2,1-5H3,(H,27,30);7-8,11,14,25H,3-6,9-10,12-13H2,1-2H3;4-5,9-10,15,24H,3,6-8,11-14H2,1-2H3
InChIKeyIRAOBSYWWVSMAZ-UHFFFAOYSA-N
XLogP23.94
TPSA217.40 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds43
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.81
LogP ≤ 523.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one (CID 158780642) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one is CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CCC(C)N(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CCCCOCCOCCOCCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?
The InChIKey is IRAOBSYWWVSMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4S2.C25H34N4OS2.C23H27FN2OS2.C23H28N2OS2/c1-4-5-16-37-18-20-39-21-19-38-17-8-13-32-14-11-28(36)34-31-29(30-33-25-9-6-7-10-26(25)40-30)24-12-15-35(23(2)3)22-27(24)41-31;1-6-17(4)28(5)13-12-22(30)27-25-23(24-26-19-9-7-8-10-20(19)31-24)18-11-14-29(16(2)3)15-21(18)32-25;1-3-14(2)5-4-6-16(27)12-20-22(17-9-10-25-13-21(17)28-20)23-26-18-11-15(24)7-8-19(18)29-23;1-3-15(2)7-6-8-16(26)13-20-22(17-11-12-24-14-21(17)27-20)23-25-18-9-4-5-10-19(18)28-23/h6-7,9-10,23,32H,4-5,8,11-22H2,1-3H3,(H,34,36);7-10,16-17H,6,11-15H2,1-5H3,(H,27,30);7-8,11,14,25H,3-6,9-10,12-13H2,1-2H3;4-5,9-10,15,24H,3,6-8,11-14H2,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one has a molecular weight of 1916.81 g/mol, XLogP of 23.94, 43 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one is sourced from PubChem (CID 158780642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).