1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C18H21ClN4O2S — CID 45494970

IUPAC1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C18H21ClN4O2S/c1-11(2)7-15-21-22-18(26-15)20-17(25)13-8-16(24)23(10-13)9-12-3-5-14(19)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,20,22,25)
InChIKeyWQRMGSMCCXCIIW-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.38
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 45494970) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID45494970
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C18H21ClN4O2S/c1-11(2)7-15-21-22-18(26-15)20-17(25)13-8-16(24)23(10-13)9-12-3-5-14(19)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,20,22,25)
InChIKeyWQRMGSMCCXCIIW-UHFFFAOYSA-N
XLogP3.38
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 39039277
1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
(3R)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401626
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401636
1-(2-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120440
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4785258
1-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 45492097
1-benzyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2993497
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082058
1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 42655677
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365380
1-(2,4-difluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55624061

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 45494970) is 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WQRMGSMCCXCIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-11(2)7-15-21-22-18(26-15)20-17(25)13-8-16(24)23(10-13)9-12-3-5-14(19)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,20,22,25).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 45494970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).