4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide

C24H30N4O3S2 — CID 3279400

IUPAC4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
SMILESCCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C1
InChIInChI=1S/C24H30N4O3S2/c1-2-12-27-15-11-20-21(16-25)24(32-22(20)17-27)26-23(29)18-7-9-19(10-8-18)33(30,31)28-13-5-3-4-6-14-28/h7-10H,2-6,11-15,17H2,1H3,(H,26,29)
InChIKeyKBLURQMUUSVFPA-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.20
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide

4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide (PubChem CID 3279400) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
PubChem CID3279400
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
SMILESCCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C1
InChIInChI=1S/C24H30N4O3S2/c1-2-12-27-15-11-20-21(16-25)24(32-22(20)17-27)26-23(29)18-7-9-19(10-8-18)33(30,31)28-13-5-3-4-6-14-28/h7-10H,2-6,11-15,17H2,1H3,(H,26,29)
InChIKeyKBLURQMUUSVFPA-UHFFFAOYSA-N
XLogP4.20
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3360574
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4231934
N-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4550367
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4303781
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4183391
N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4144415
N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3335854
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284
4-(4-methylpiperidin-1-yl)sulfonyl-N-[3-(piperidine-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 23940879
6-ethyl-N,N-dimethyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951335
ethyl 4-[4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3567730
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4126623

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide (CID 3279400) is 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide?
The InChIKey is KBLURQMUUSVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-2-12-27-15-11-20-21(16-25)24(32-22(20)17-27)26-23(29)18-7-9-19(10-8-18)33(30,31)28-13-5-3-4-6-14-28/h7-10H,2-6,11-15,17H2,1H3,(H,26,29).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide has a molecular weight of 486.66 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 3279400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).