2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H23N5O3S2 — CID 55570571

IUPAC2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)CC1
InChIInChI=1S/C24H23N5O3S2/c25-16-19-4-2-8-26-23(19)27-10-12-28(13-11-27)24(30)18-3-1-5-21(15-18)34(31,32)29-9-6-22-20(17-29)7-14-33-22/h1-5,7-8,14-15H,6,9-13,17H2
InChIKeySMGCUGIEALHSMD-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.72
Rot. Bonds4

About 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55570571) has the molecular formula C24H23N5O3S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55570571
Molecular FormulaC24H23N5O3S2
Molecular Weight493.61 g/mol
Exact Mass493.12
IUPAC Name2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)CC1
InChIInChI=1S/C24H23N5O3S2/c25-16-19-4-2-8-26-23(19)27-10-12-28(13-11-27)24(30)18-3-1-5-21(15-18)34(31,32)29-9-6-22-20(17-29)7-14-33-22/h1-5,7-8,14-15H,6,9-13,17H2
InChIKeySMGCUGIEALHSMD-UHFFFAOYSA-N
XLogP2.72
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455428
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]-morpholin-4-ylmethanone
CID 46585758
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
N-[3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55455438
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86835587
5-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47138851
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17443470
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 39268474

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55570571) is 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)CC1.
What is the InChIKey of 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SMGCUGIEALHSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c25-16-19-4-2-8-26-23(19)27-10-12-28(13-11-27)24(30)18-3-1-5-21(15-18)34(31,32)29-9-6-22-20(17-29)7-14-33-22/h1-5,7-8,14-15H,6,9-13,17H2.
What are the key properties of 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 493.61 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55570571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).