2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C17H28N4O2S3 — CID 11926389

IUPAC2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)s1
InChIInChI=1S/C17H28N4O2S3/c1-4-8-18-14(22)9-24-16-20-21-17(26-16)25-10-15(23)19-13-7-5-6-11(2)12(13)3/h11-13H,4-10H2,1-3H3,(H,18,22)(H,19,23)/t11-,12+,13+/m1/s1
InChIKeyBMTQSNAZUCPWJA-AGIUHOORSA-N
MW416.64 g/mol
LogP3.19
Rot. Bonds9

About 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 11926389) has the molecular formula C17H28N4O2S3 and a molecular weight of 416.64 g/mol. Its IUPAC name is 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID11926389
Molecular FormulaC17H28N4O2S3
Molecular Weight416.64 g/mol
Exact Mass416.14
IUPAC Name2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)s1
InChIInChI=1S/C17H28N4O2S3/c1-4-8-18-14(22)9-24-16-20-21-17(26-16)25-10-15(23)19-13-7-5-6-11(2)12(13)3/h11-13H,4-10H2,1-3H3,(H,18,22)(H,19,23)/t11-,12+,13+/m1/s1
InChIKeyBMTQSNAZUCPWJA-AGIUHOORSA-N
XLogP3.19
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide 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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7474484
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 11906405
N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 40633300
2-[(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 60617672
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 978287
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 978286
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7499903
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11930798
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11900518
2-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376392
(2S)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylpropanamide
CID 9376626
2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376469

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 11926389) is 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)s1.
What is the InChIKey of 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is BMTQSNAZUCPWJA-AGIUHOORSA-N. The full InChI is InChI=1S/C17H28N4O2S3/c1-4-8-18-14(22)9-24-16-20-21-17(26-16)25-10-15(23)19-13-7-5-6-11(2)12(13)3/h11-13H,4-10H2,1-3H3,(H,18,22)(H,19,23)/t11-,12+,13+/m1/s1.
What are the key properties of 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 416.64 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 11926389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).