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

C17H22N4O3S3 — CID 41409100

IUPAC2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)s2)cc1C
InChIInChI=1S/C17H22N4O3S3/c1-11-4-5-13(8-12(11)2)18-16-19-20-17(26-16)25-9-15(22)21(3)14-6-7-27(23,24)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyRJGSYYGJOOJXSH-CQSZACIVSA-N
MW426.59 g/mol
LogP2.64
Rot. Bonds6

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

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 41409100) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID41409100
Molecular FormulaC17H22N4O3S3
Molecular Weight426.59 g/mol
Exact Mass426.09
IUPAC Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)s2)cc1C
InChIInChI=1S/C17H22N4O3S3/c1-11-4-5-13(8-12(11)2)18-16-19-20-17(26-16)25-9-15(22)21(3)14-6-7-27(23,24)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyRJGSYYGJOOJXSH-CQSZACIVSA-N
XLogP2.64
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 8870027
N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46824314
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46617733
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7754109
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 32711050
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331482
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2646888
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183645
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 4300119
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
(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41458949
N-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2652407

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 41409100) is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is Cc1ccc(Nc2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)s2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is RJGSYYGJOOJXSH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-11-4-5-13(8-12(11)2)18-16-19-20-17(26-16)25-9-15(22)21(3)14-6-7-27(23,24)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,18,19)/t14-/m1/s1.
What are the key properties of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 426.59 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 41409100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).