6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

C29H35ClN4O4S2 — CID 16806251

IUPAC6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(Cc3ccccc3)C4)cc2)C1.Cl
InChIInChI=1S/C29H34N4O4S2.ClH/c1-19-14-20(2)16-33(15-19)39(36,37)23-10-8-22(9-11-23)28(35)31-29-26(27(30)34)24-12-13-32(18-25(24)38-29)17-21-6-4-3-5-7-21;/h3-11,19-20H,12-18H2,1-2H3,(H2,30,34)(H,31,35);1H
InChIKeyYGGWHOPGSSFQLM-UHFFFAOYSA-N
MW603.21 g/mol
LogP4.75
Rot. Bonds7

About 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride (PubChem CID 16806251) has the molecular formula C29H35ClN4O4S2 and a molecular weight of 603.21 g/mol. Its IUPAC name is 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
PubChem CID16806251
Molecular FormulaC29H35ClN4O4S2
Molecular Weight603.21 g/mol
Exact Mass602.18
IUPAC Name6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(Cc3ccccc3)C4)cc2)C1.Cl
InChIInChI=1S/C29H34N4O4S2.ClH/c1-19-14-20(2)16-33(15-19)39(36,37)23-10-8-22(9-11-23)28(35)31-29-26(27(30)34)24-12-13-32(18-25(24)38-29)17-21-6-4-3-5-7-21;/h3-11,19-20H,12-18H2,1-2H3,(H2,30,34)(H,31,35);1H
InChIKeyYGGWHOPGSSFQLM-UHFFFAOYSA-N
XLogP4.75
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.21
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-benzyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4558587
6-benzyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833107
6-benzyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 18577064
6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 121029023
2-benzamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798225
6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798239
2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5219639
methyl 6-benzyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973425
6-benzyl-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4583163
4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 43951716
methyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3277881
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride (CID 16806251) is 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(Cc3ccccc3)C4)cc2)C1.Cl.
What is the InChIKey of 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride?
The InChIKey is YGGWHOPGSSFQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S2.ClH/c1-19-14-20(2)16-33(15-19)39(36,37)23-10-8-22(9-11-23)28(35)31-29-26(27(30)34)24-12-13-32(18-25(24)38-29)17-21-6-4-3-5-7-21;/h3-11,19-20H,12-18H2,1-2H3,(H2,30,34)(H,31,35);1H.
What are the key properties of 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride?
6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride has a molecular weight of 603.21 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 16806251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).