(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C20H23ClN4O2S — CID 9352206

IUPAC(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)cc1Cl
InChIInChI=1S/C20H23ClN4O2S/c1-12-7-8-15(10-16(12)21)25-11-14(9-17(25)26)18(27)22-20-24-23-19(28-20)13-5-3-2-4-6-13/h7-8,10,13-14H,2-6,9,11H2,1H3,(H,22,24,27)/t14-/m0/s1
InChIKeyKABAEVWFMKCTKU-AWEZNQCLSA-N
MW418.95 g/mol
LogP4.54
Rot. Bonds4

About (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9352206) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9352206
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)cc1Cl
InChIInChI=1S/C20H23ClN4O2S/c1-12-7-8-15(10-16(12)21)25-11-14(9-17(25)26)18(27)22-20-24-23-19(28-20)13-5-3-2-4-6-13/h7-8,10,13-14H,2-6,9,11H2,1H3,(H,22,24,27)/t14-/m0/s1
InChIKeyKABAEVWFMKCTKU-AWEZNQCLSA-N
XLogP4.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438236
(3R)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9389767
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438229
N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 52996304
3-chloro-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203035
N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 40966368
N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17204337
(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7438249
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 17203638
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 17187495
N-[5-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40966043
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203282

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 9352206) is (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KABAEVWFMKCTKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-12-7-8-15(10-16(12)21)25-11-14(9-17(25)26)18(27)22-20-24-23-19(28-20)13-5-3-2-4-6-13/h7-8,10,13-14H,2-6,9,11H2,1H3,(H,22,24,27)/t14-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9352206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).