2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C12H21N5O3S3 — CID 121029657

IUPAC2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN(CC(=O)Nc1nnc(SCCN2CCCC2)s1)S(C)(=O)=O
InChIInChI=1S/C12H21N5O3S3/c1-16(23(2,19)20)9-10(18)13-11-14-15-12(22-11)21-8-7-17-5-3-4-6-17/h3-9H2,1-2H3,(H,13,14,18)
InChIKeySIHGNEMBEFFWOA-UHFFFAOYSA-N
MW379.53 g/mol
LogP0.56
Rot. Bonds8

About 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 121029657) has the molecular formula C12H21N5O3S3 and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID121029657
Molecular FormulaC12H21N5O3S3
Molecular Weight379.53 g/mol
Exact Mass379.08
IUPAC Name2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN(CC(=O)Nc1nnc(SCCN2CCCC2)s1)S(C)(=O)=O
InChIInChI=1S/C12H21N5O3S3/c1-16(23(2,19)20)9-10(18)13-11-14-15-12(22-11)21-8-7-17-5-3-4-6-17/h3-9H2,1-2H3,(H,13,14,18)
InChIKeySIHGNEMBEFFWOA-UHFFFAOYSA-N
XLogP0.56
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029593
2-methoxy-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3224578
1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029119
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 43816194
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029637
N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 12004721
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 134064939
2-[methyl(methylsulfonyl)amino]-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121029665
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029682
ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121029628
N-propyl-2-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9376529
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide;hydrochloride
CID 171668669

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 121029657) is 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is CN(CC(=O)Nc1nnc(SCCN2CCCC2)s1)S(C)(=O)=O.
What is the InChIKey of 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is SIHGNEMBEFFWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S3/c1-16(23(2,19)20)9-10(18)13-11-14-15-12(22-11)21-8-7-17-5-3-4-6-17/h3-9H2,1-2H3,(H,13,14,18).
What are the key properties of 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 379.53 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 121029657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).