N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H26N4O2S2 — CID 11900518

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)s1
InChIInChI=1S/C19H26N4O2S2/c1-12-7-6-9-14(13(12)2)20-17(24)11-26-19-23-22-18(27-19)21-15-8-4-5-10-16(15)25-3/h4-5,8,10,12-14H,6-7,9,11H2,1-3H3,(H,20,24)(H,21,22)/t12-,13-,14-/m1/s1
InChIKeyDXFPTDLPEIIZCL-MGPQQGTHSA-N
MW406.58 g/mol
LogP4.32
Rot. Bonds7

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 11900518) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID11900518
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)s1
InChIInChI=1S/C19H26N4O2S2/c1-12-7-6-9-14(13(12)2)20-17(24)11-26-19-23-22-18(27-19)21-15-8-4-5-10-16(15)25-3/h4-5,8,10,12-14H,6-7,9,11H2,1-3H3,(H,20,24)(H,21,22)/t12-,13-,14-/m1/s1
InChIKeyDXFPTDLPEIIZCL-MGPQQGTHSA-N
XLogP4.32
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696395
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 97064400
N-(cyclohexylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2604383
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46606057
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11930798
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7376785
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2611514
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 11900518) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)s1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is DXFPTDLPEIIZCL-MGPQQGTHSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-12-7-6-9-14(13(12)2)20-17(24)11-26-19-23-22-18(27-19)21-15-8-4-5-10-16(15)25-3/h4-5,8,10,12-14H,6-7,9,11H2,1-3H3,(H,20,24)(H,21,22)/t12-,13-,14-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 406.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 11900518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).