4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C24H26N6OS — CID 11080796

IUPAC4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C24H26N6OS/c1-2-32-23-22(4-3-10-27-23)24(31)29-11-9-20(16-29)28-14-21-13-26-17-30(21)15-19-7-5-18(12-25)6-8-19/h3-8,10,13,17,20,28H,2,9,11,14-16H2,1H3/t20-/m0/s1
InChIKeyWMUCUAKPEIPDIK-FQEVSTJZSA-N
MW446.58 g/mol
LogP3.31
Rot. Bonds8

About 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11080796) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11080796
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C24H26N6OS/c1-2-32-23-22(4-3-10-27-23)24(31)29-11-9-20(16-29)28-14-21-13-26-17-30(21)15-19-7-5-18(12-25)6-8-19/h3-8,10,13,17,20,28H,2,9,11,14-16H2,1H3/t20-/m0/s1
InChIKeyWMUCUAKPEIPDIK-FQEVSTJZSA-N
XLogP3.31
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-{[1-(2-Methyl-pyridine-3-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 10949393
4-(5-{[1-(5-Bromo-pyridine-3-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 10961614
4-(5-{[1-(2-Methylsulfanyl-pyridine-3-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 10982914
2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-2-ylmethyl)thiazole-5-carboxamide
CID 25094875
2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 59481303
N-cyclohexyl-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide
CID 121476982
3-methyl-6-phenyl-N-(pyridin-2-ylmethyl)imidazo[2,1-b]thiazole-2-carboxamide
CID 5310055
3-methyl-6-phenyl-N-(pyridin-3-ylmethyl)imidazo[2,1-b]thiazole-2-carboxamide
CID 5310093
4-(5-{[1-(2-Amino-pyridine-3-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 10938254
2-[[2-(1,5-Diphenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 24459242
2-ethyl-3-[methyl(1,3-thiazol-2-ylmethyl)amino]-N-(2-pyridin-2-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 46942984
N-(1-benzylpiperidin-4-yl)-2-ethyl-3-[methyl(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyridine-6-carboxamide
CID 46948410

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11080796) is 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is CCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is WMUCUAKPEIPDIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-2-32-23-22(4-3-10-27-23)24(31)29-11-9-20(16-29)28-14-21-13-26-17-30(21)15-19-7-5-18(12-25)6-8-19/h3-8,10,13,17,20,28H,2,9,11,14-16H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 446.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11080796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).