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

C22H22N4O2S2 — CID 17204050

IUPACN-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
SMILESCc1ccc(N2CC(c3nnc(NC(=O)CCSc4ccccc4)s3)CC2=O)cc1
InChIInChI=1S/C22H22N4O2S2/c1-15-7-9-17(10-8-15)26-14-16(13-20(26)28)21-24-25-22(30-21)23-19(27)11-12-29-18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3,(H,23,25,27)
InChIKeyPOJCJJLPPVDEJH-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.49
Rot. Bonds7

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

N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide (PubChem CID 17204050) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
PubChem CID17204050
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC NameN-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
SMILESCc1ccc(N2CC(c3nnc(NC(=O)CCSc4ccccc4)s3)CC2=O)cc1
InChIInChI=1S/C22H22N4O2S2/c1-15-7-9-17(10-8-15)26-14-16(13-20(26)28)21-24-25-22(30-21)23-19(27)11-12-29-18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3,(H,23,25,27)
InChIKeyPOJCJJLPPVDEJH-UHFFFAOYSA-N
XLogP4.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 17203972
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966180
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203283
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966178
N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 17203961
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 40966167
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40975295
2-methyl-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 17203585
4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204368
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203282
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 40966076
4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203945

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide (CID 17204050) is N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide is Cc1ccc(N2CC(c3nnc(NC(=O)CCSc4ccccc4)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide?
The InChIKey is POJCJJLPPVDEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15-7-9-17(10-8-15)26-14-16(13-20(26)28)21-24-25-22(30-21)23-19(27)11-12-29-18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3,(H,23,25,27).
What are the key properties of N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide?
N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide has a molecular weight of 438.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 17204050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).