N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C21H28N4O3S3 — CID 46824314

IUPACN-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N(C3CCCC3)C3CCS(=O)(=O)C3)s2)c1C
InChIInChI=1S/C21H28N4O3S3/c1-14-6-5-9-18(15(14)2)22-20-23-24-21(30-20)29-12-19(26)25(16-7-3-4-8-16)17-10-11-31(27,28)13-17/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,22,23)
InChIKeyPBNAUKCQEHRLRL-UHFFFAOYSA-N
MW480.68 g/mol
LogP3.95
Rot. Bonds7

About N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 46824314) has the molecular formula C21H28N4O3S3 and a molecular weight of 480.68 g/mol. Its IUPAC name is N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID46824314
Molecular FormulaC21H28N4O3S3
Molecular Weight480.68 g/mol
Exact Mass480.13
IUPAC NameN-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N(C3CCCC3)C3CCS(=O)(=O)C3)s2)c1C
InChIInChI=1S/C21H28N4O3S3/c1-14-6-5-9-18(15(14)2)22-20-23-24-21(30-20)29-12-19(26)25(16-7-3-4-8-16)17-10-11-31(27,28)13-17/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,22,23)
InChIKeyPBNAUKCQEHRLRL-UHFFFAOYSA-N
XLogP3.95
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-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-cyclopropyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 39529164
ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602524
(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41458949
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41188833
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41409100
N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23903003
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124128
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 84602964
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516247

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 46824314) is N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1cccc(Nc2nnc(SCC(=O)N(C3CCCC3)C3CCS(=O)(=O)C3)s2)c1C.
What is the InChIKey of N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is PBNAUKCQEHRLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S3/c1-14-6-5-9-18(15(14)2)22-20-23-24-21(30-20)29-12-19(26)25(16-7-3-4-8-16)17-10-11-31(27,28)13-17/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,22,23).
What are the key properties of N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 480.68 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 46824314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).