cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H18F3N3OS — CID 51959189

IUPACcis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)c1nnc(NC(=O)[C@H]2CCCC[C@H]2C(F)(F)F)s1
InChIInChI=1S/C13H18F3N3OS/c1-7(2)11-18-19-12(21-11)17-10(20)8-5-3-4-6-9(8)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,19,20)/t8-,9+/m0/s1
InChIKeyJWSPTPFXSNVAEM-DTWKUNHWSA-N
MW321.37 g/mol
LogP3.97
Rot. Bonds3

About cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 51959189) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID51959189
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Namecis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)c1nnc(NC(=O)[C@H]2CCCC[C@H]2C(F)(F)F)s1
InChIInChI=1S/C13H18F3N3OS/c1-7(2)11-18-19-12(21-11)17-10(20)8-5-3-4-6-9(8)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,19,20)/t8-,9+/m0/s1
InChIKeyJWSPTPFXSNVAEM-DTWKUNHWSA-N
XLogP3.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51959187
trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 95706153
2-cyclopentyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 47120464
trans-(1R,2R)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 95571335
N-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115624423
trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 52536385
N-(5-methyl-1H-pyrazol-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622450
2,2-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 5151390
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55790008
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 24506360
1-(4-fluorobenzoyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 18103517
1-N-cyclohexyl-4-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
CID 1458195

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 51959189) is cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)c1nnc(NC(=O)[C@H]2CCCC[C@H]2C(F)(F)F)s1.
What is the InChIKey of cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is JWSPTPFXSNVAEM-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-7(2)11-18-19-12(21-11)17-10(20)8-5-3-4-6-9(8)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,19,20)/t8-,9+/m0/s1.
What are the key properties of cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 51959189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).