(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

C25H30N4O2S — CID 41156823

IUPAC(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)cc1
InChIInChI=1S/C25H30N4O2S/c1-28(2)24(30)22(18-10-6-4-7-11-18)32-25-27-26-23(19-14-16-21(31-3)17-15-19)29(25)20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20,22H,5,8-9,12-13H2,1-3H3/t22-/m1/s1
InChIKeyRTCSGDCUIZDSKO-JOCHJYFZSA-N
MW450.61 g/mol
LogP5.38
Rot. Bonds7

About (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 41156823) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
PubChem CID41156823
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)cc1
InChIInChI=1S/C25H30N4O2S/c1-28(2)24(30)22(18-10-6-4-7-11-18)32-25-27-26-23(19-14-16-21(31-3)17-15-19)29(25)20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20,22H,5,8-9,12-13H2,1-3H3/t22-/m1/s1
InChIKeyRTCSGDCUIZDSKO-JOCHJYFZSA-N
XLogP5.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335
(2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41082201
(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7715740
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 78762729
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55357749
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40659791
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715733
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (CID 41156823) is (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is COc1ccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2C2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is RTCSGDCUIZDSKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-28(2)24(30)22(18-10-6-4-7-11-18)32-25-27-26-23(19-14-16-21(31-3)17-15-19)29(25)20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20,22H,5,8-9,12-13H2,1-3H3/t22-/m1/s1.
What are the key properties of (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 450.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 41156823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).