N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide

C28H25ClN4O2S — CID 17203282

IUPACN-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
SMILESCc1ccc(N2CC(c3nnc(NC(=O)CC(c4ccccc4)c4ccccc4)s3)CC2=O)cc1Cl
InChIInChI=1S/C28H25ClN4O2S/c1-18-12-13-22(15-24(18)29)33-17-21(14-26(33)35)27-31-32-28(36-27)30-25(34)16-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,15,21,23H,14,16-17H2,1H3,(H,30,32,34)
InChIKeyVJPFITWSWZFFCW-UHFFFAOYSA-N
MW517.05 g/mol
LogP6.18
Rot. Bonds7

About N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide

N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide (PubChem CID 17203282) has the molecular formula C28H25ClN4O2S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
PubChem CID17203282
Molecular FormulaC28H25ClN4O2S
Molecular Weight517.05 g/mol
Exact Mass516.14
IUPAC NameN-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
SMILESCc1ccc(N2CC(c3nnc(NC(=O)CC(c4ccccc4)c4ccccc4)s3)CC2=O)cc1Cl
InChIInChI=1S/C28H25ClN4O2S/c1-18-12-13-22(15-24(18)29)33-17-21(14-26(33)35)27-31-32-28(36-27)30-25(34)16-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,15,21,23H,14,16-17H2,1H3,(H,30,32,34)
InChIKeyVJPFITWSWZFFCW-UHFFFAOYSA-N
XLogP6.18
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203283
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-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17204181
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-methoxybenzamide
CID 17187495
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 17202955
(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352206
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 17203372
1-(3-chloro-4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17081014
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 17203984
N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 17204050

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide (CID 17203282) is N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide is Cc1ccc(N2CC(c3nnc(NC(=O)CC(c4ccccc4)c4ccccc4)s3)CC2=O)cc1Cl.
What is the InChIKey of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide?
The InChIKey is VJPFITWSWZFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2S/c1-18-12-13-22(15-24(18)29)33-17-21(14-26(33)35)27-31-32-28(36-27)30-25(34)16-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,15,21,23H,14,16-17H2,1H3,(H,30,32,34).
What are the key properties of N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide?
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide has a molecular weight of 517.05 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 17203282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).