2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile

C20H25N7OS — CID 66559300

IUPAC2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)[nH]c2c1
InChIInChI=1S/C20H25N7OS/c21-11-14-1-2-16-17(9-14)24-20(23-16)26-5-3-25(4-6-26)15-10-18(22-12-15)19(28)27-7-8-29-13-27/h1-2,9,15,18,22H,3-8,10,12-13H2,(H,23,24)/t15-,18-/m0/s1
InChIKeyDTWVIYMNDZJDQW-YJBOKZPZSA-N
MW411.54 g/mol
LogP0.82
Rot. Bonds3

About 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile

2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile (PubChem CID 66559300) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile
PubChem CID66559300
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)[nH]c2c1
InChIInChI=1S/C20H25N7OS/c21-11-14-1-2-16-17(9-14)24-20(23-16)26-5-3-25(4-6-26)15-10-18(22-12-15)19(28)27-7-8-29-13-27/h1-2,9,15,18,22H,3-8,10,12-13H2,(H,23,24)/t15-,18-/m0/s1
InChIKeyDTWVIYMNDZJDQW-YJBOKZPZSA-N
XLogP0.82
TPSA91.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[(1H-benzimidazol-2-ylthio)acetyl]-N-(1,1'-biphenyl-2-yl)-L-prolinamide
CID 44454577
(2S)-1-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454917
[(2S,4S)-4-[4-(1H-Benzimidazol-2-yl)-1-piperazinyl]-2-pyrrolidinyl]-3-thiazolidinylmethanone
CID 66559298
[(2S,4S)-4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559299
(2S)-1-[2-(1,6-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454878
(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454915
2-[(5-methyl-1H-benzimidazol-2-yl)thio]-1-(4-phenylpiperazino)ethan-1-one
CID 2810019
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(3-phenylphenyl)pyrrolidine-2-carboxamide
CID 15949701
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 15949702
N-cyclopentyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 755576
2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2522982
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2523454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile (CID 66559300) is 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)[nH]c2c1.
What is the InChIKey of 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is DTWVIYMNDZJDQW-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H25N7OS/c21-11-14-1-2-16-17(9-14)24-20(23-16)26-5-3-25(4-6-26)15-10-18(22-12-15)19(28)27-7-8-29-13-27/h1-2,9,15,18,22H,3-8,10,12-13H2,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile?
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 411.54 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 66559300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).