(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

C24H27N5O3S2 — CID 25372763

IUPAC(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H27N5O3S2/c1-17(23(30)27-24-21(16-26)20-5-3-2-4-6-22(20)33-24)28-11-13-29(14-12-28)34(31,32)19-9-7-18(15-25)8-10-19/h7-10,17H,2-6,11-14H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyOGMWIQDKXIBKCT-KRWDZBQOSA-N
MW497.65 g/mol
LogP3.09
Rot. Bonds5

About (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide (PubChem CID 25372763) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
PubChem CID25372763
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC Name(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H27N5O3S2/c1-17(23(30)27-24-21(16-26)20-5-3-2-4-6-22(20)33-24)28-11-13-29(14-12-28)34(31,32)19-9-7-18(15-25)8-10-19/h7-10,17H,2-6,11-14H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyOGMWIQDKXIBKCT-KRWDZBQOSA-N
XLogP3.09
TPSA117.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41208171
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 41214074
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 55430351
ethyl 4-[4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3567730
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3443144
2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 24682385
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427910
(2S)-2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40968226
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 24506599
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The IUPAC name of (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide (CID 25372763) is (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The canonical SMILES for (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide is C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The InChIKey is OGMWIQDKXIBKCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-17(23(30)27-24-21(16-26)20-5-3-2-4-6-22(20)33-24)28-11-13-29(14-12-28)34(31,32)19-9-7-18(15-25)8-10-19/h7-10,17H,2-6,11-14H2,1H3,(H,27,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
(2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide has a molecular weight of 497.65 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide is sourced from PubChem (CID 25372763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).