N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H32N4O2S — CID 8527581

IUPACN,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H32N4O2S/c1-5-25(6-2)20(27)15-29-22-24-23-21(17-11-13-18(28-4)14-12-17)26(22)19-10-8-7-9-16(19)3/h11-14,16,19H,5-10,15H2,1-4H3/t16-,19+/m0/s1
InChIKeyVIEYFLFGXURTEP-QFBILLFUSA-N
MW416.59 g/mol
LogP4.67
Rot. Bonds8

About N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8527581) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8527581
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H32N4O2S/c1-5-25(6-2)20(27)15-29-22-24-23-21(17-11-13-18(28-4)14-12-17)26(22)19-10-8-7-9-16(19)3/h11-14,16,19H,5-10,15H2,1-4H3/t16-,19+/m0/s1
InChIKeyVIEYFLFGXURTEP-QFBILLFUSA-N
XLogP4.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8014340
methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8527620
2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8527600
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 8527639
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2580761
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 8527606
2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2089437
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2088227
3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4858448
1-[4-ethoxy-3-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 26917904
(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98641136
N,N-diethyl-2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170169

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8527581) is N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VIEYFLFGXURTEP-QFBILLFUSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-5-25(6-2)20(27)15-29-22-24-23-21(17-11-13-18(28-4)14-12-17)26(22)19-10-8-7-9-16(19)3/h11-14,16,19H,5-10,15H2,1-4H3/t16-,19+/m0/s1.
What are the key properties of N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 416.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8527581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).