(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C18H22N4O2S — CID 7425543

IUPAC(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1
InChIInChI=1S/C18H22N4O2S/c1-4-6-15-20-21-18(25-15)19-17(24)13-9-16(23)22(10-13)14-8-5-7-11(2)12(14)3/h5,7-8,13H,4,6,9-10H2,1-3H3,(H,19,21,24)/t13-/m0/s1
InChIKeySYYTVOKIHFFJMO-ZDUSSCGKSA-N
MW358.47 g/mol
LogP3.10
Rot. Bonds5

About (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 7425543) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID7425543
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1
InChIInChI=1S/C18H22N4O2S/c1-4-6-15-20-21-18(25-15)19-17(24)13-9-16(23)22(10-13)14-8-5-7-11(2)12(14)3/h5,7-8,13H,4,6,9-10H2,1-3H3,(H,19,21,24)/t13-/m0/s1
InChIKeySYYTVOKIHFFJMO-ZDUSSCGKSA-N
XLogP3.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40741530
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6463897
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7369903
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7425535
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080771
(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41066152
(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92612407
N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46979764
1-(2,3-dimethylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 46651550
1-(2-methylphenyl)-5-oxo-N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 6497310
(3S)-1-(2-methylphenyl)-5-oxo-N-[5-[(2R)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7449847
1-(2-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120440

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 7425543) is (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is CCCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1.
What is the InChIKey of (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is SYYTVOKIHFFJMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-6-15-20-21-18(25-15)19-17(24)13-9-16(23)22(10-13)14-8-5-7-11(2)12(14)3/h5,7-8,13H,4,6,9-10H2,1-3H3,(H,19,21,24)/t13-/m0/s1.
What are the key properties of (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 7425543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).