(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

C25H23ClN4OS2 — CID 42363543

IUPAC(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccccc3Cl)ccc2s1
InChIInChI=1S/C25H23ClN4OS2/c1-16-28-21-12-18(9-10-23(21)32-16)29-25(31)22-13-19(33-24-8-4-5-11-27-24)15-30(22)14-17-6-2-3-7-20(17)26/h2-12,19,22H,13-15H2,1H3,(H,29,31)/t19-,22+/m1/s1
InChIKeyHOUQTQZYCBXCKI-KNQAVFIVSA-N
MW495.07 g/mol
LogP6.03
Rot. Bonds6

About (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 42363543) has the molecular formula C25H23ClN4OS2 and a molecular weight of 495.07 g/mol. Its IUPAC name is (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID42363543
Molecular FormulaC25H23ClN4OS2
Molecular Weight495.07 g/mol
Exact Mass494.10
IUPAC Name(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccccc3Cl)ccc2s1
InChIInChI=1S/C25H23ClN4OS2/c1-16-28-21-12-18(9-10-23(21)32-16)29-25(31)22-13-19(33-24-8-4-5-11-27-24)15-30(22)14-17-6-2-3-7-20(17)26/h2-12,19,22H,13-15H2,1H3,(H,29,31)/t19-,22+/m1/s1
InChIKeyHOUQTQZYCBXCKI-KNQAVFIVSA-N
XLogP6.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 42423497
(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 45229412
(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 45180055
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42164869
methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate
CID 42165968
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-4-carboxamide
CID 16830604
5-bromo-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112525640
3,7-dimethyl-N-(2-methyl-1,3-benzothiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 136548736
(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 126464778
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 16830859
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
N-(2-methyl-1,3-benzothiazol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511577

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 42363543) is (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccccc3Cl)ccc2s1.
What is the InChIKey of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is HOUQTQZYCBXCKI-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H23ClN4OS2/c1-16-28-21-12-18(9-10-23(21)32-16)29-25(31)22-13-19(33-24-8-4-5-11-27-24)15-30(22)14-17-6-2-3-7-20(17)26/h2-12,19,22H,13-15H2,1H3,(H,29,31)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 495.07 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42363543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).