[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone

C23H27N5OS — CID 7419775

IUPAC[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC[C@H]2c2nnc(SCc3ccccc3)n2C)c1
InChIInChI=1S/C23H27N5OS/c1-26(2)19-12-7-11-18(15-19)22(29)28-14-8-13-20(28)21-24-25-23(27(21)3)30-16-17-9-5-4-6-10-17/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3/t20-/m0/s1
InChIKeyOUJJWDMDLKEMCF-FQEVSTJZSA-N
MW421.57 g/mol
LogP4.15
Rot. Bonds6

About [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone

[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 7419775) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID7419775
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC[C@H]2c2nnc(SCc3ccccc3)n2C)c1
InChIInChI=1S/C23H27N5OS/c1-26(2)19-12-7-11-18(15-19)22(29)28-14-8-13-20(28)21-24-25-23(27(21)3)30-16-17-9-5-4-6-10-17/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3/t20-/m0/s1
InChIKeyOUJJWDMDLKEMCF-FQEVSTJZSA-N
XLogP4.15
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46751928
[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 46752032
(2-chlorophenyl)-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 46753110
2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 46751965
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 6489467
2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
CID 171668957
N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46751967
2-[[4-methyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 46751993
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone (CID 7419775) is [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CCC[C@H]2c2nnc(SCc3ccccc3)n2C)c1.
What is the InChIKey of [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is OUJJWDMDLKEMCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-26(2)19-12-7-11-18(15-19)22(29)28-14-8-13-20(28)21-24-25-23(27(21)3)30-16-17-9-5-4-6-10-17/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
[(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 421.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 7419775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).