2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide

C18H24N4O2S — CID 99705166

IUPAC2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)CO[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C18H24N4O2S/c1-12-6-3-4-9-16(12)24-11-17(23)19-14-7-5-8-15(10-14)22-13(2)20-21-18(22)25/h5,7-8,10,12,16H,3-4,6,9,11H2,1-2H3,(H,19,23)(H,21,25)/t12-,16+/m1/s1
InChIKeyBMZWNOSUKWXZPS-WBMJQRKESA-N
MW360.48 g/mol
LogP3.77
Rot. Bonds5

About 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide

2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide (PubChem CID 99705166) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
PubChem CID99705166
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)CO[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C18H24N4O2S/c1-12-6-3-4-9-16(12)24-11-17(23)19-14-7-5-8-15(10-14)22-13(2)20-21-18(22)25/h5,7-8,10,12,16H,3-4,6,9,11H2,1-2H3,(H,19,23)(H,21,25)/t12-,16+/m1/s1
InChIKeyBMZWNOSUKWXZPS-WBMJQRKESA-N
XLogP3.77
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2S)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
CID 99705162
N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide
CID 102560928
2-methoxy-N-[3-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532685
2-methoxy-N-[3-[[2-[(1S,2R)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532683
2-methoxy-N-[3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532684
cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide
CID 99636267
(1S,2S,4S,5S)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 100638869
(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97074856
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 51946446
2-[2-(methylamino)cyclohexyl]oxy-N-(3-methylphenyl)acetamide
CID 102633316
N-[4-(cyclopropylcarbamoylamino)phenyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 96532780
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99123287

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide?
The IUPAC name of 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide (CID 99705166) is 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide?
The canonical SMILES for 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide is Cc1n[nH]c(=S)n1-c1cccc(NC(=O)CO[C@H]2CCCC[C@H]2C)c1.
What is the InChIKey of 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide?
The InChIKey is BMZWNOSUKWXZPS-WBMJQRKESA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12-6-3-4-9-16(12)24-11-17(23)19-14-7-5-8-15(10-14)22-13(2)20-21-18(22)25/h5,7-8,10,12,16H,3-4,6,9,11H2,1-2H3,(H,19,23)(H,21,25)/t12-,16+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide?
2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide has a molecular weight of 360.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 99705166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).