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

C22H21ClN8O4S — CID 17203372

IUPACN-[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
SMILESCc1ccc(N2CC(c3nnc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)s3)CC2=O)cc1Cl
InChIInChI=1S/C22H21ClN8O4S/c1-11-4-5-13(7-14(11)23)31-8-12(6-16(31)33)19-26-27-21(36-19)25-15(32)9-30-10-24-18-17(30)20(34)29(3)22(35)28(18)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,25,27,32)
InChIKeyKNTMEDNEDZEZKE-UHFFFAOYSA-N
MW528.98 g/mol
LogP1.41
Rot. Bonds5

About 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

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 (PubChem CID 17203372) has the molecular formula C22H21ClN8O4S and a molecular weight of 528.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID17203372
Molecular FormulaC22H21ClN8O4S
Molecular Weight528.98 g/mol
Exact Mass528.11
IUPAC NameN-[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
SMILESCc1ccc(N2CC(c3nnc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)s3)CC2=O)cc1Cl
InChIInChI=1S/C22H21ClN8O4S/c1-11-4-5-13(7-14(11)23)31-8-12(6-16(31)33)19-26-27-21(36-19)25-15(32)9-30-10-24-18-17(30)20(34)29(3)22(35)28(18)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,25,27,32)
InChIKeyKNTMEDNEDZEZKE-UHFFFAOYSA-N
XLogP1.41
TPSA137.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203282
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-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 40966368
3-chloro-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203035
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 17203984
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 52993074
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-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1164371
2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193337
2,5-dichloro-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203217

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]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2CC(c3nnc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)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]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is KNTMEDNEDZEZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O4S/c1-11-4-5-13(7-14(11)23)31-8-12(6-16(31)33)19-26-27-21(36-19)25-15(32)9-30-10-24-18-17(30)20(34)29(3)22(35)28(18)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,25,27,32).
What are the key properties of 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?
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 has a molecular weight of 528.98 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 17203372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).