N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

C21H29N5O2S — CID 126177063

IUPACN-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
InChIInChI=1S/C21H29N5O2S/c1-15-8-6-7-11-17(15)23-20(28)14-29-21-25-24-18(26(21)2)13-22-19(27)12-16-9-4-3-5-10-16/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3,(H,22,27)(H,23,28)/t15-,17-/m1/s1
InChIKeyXGOIWGJYQCHNGG-NVXWUHKLSA-N
MW415.56 g/mol
LogP2.46
Rot. Bonds8

About N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 126177063) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
PubChem CID126177063
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
InChIInChI=1S/C21H29N5O2S/c1-15-8-6-7-11-17(15)23-20(28)14-29-21-25-24-18(26(21)2)13-22-19(27)12-16-9-4-3-5-10-16/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3,(H,22,27)(H,23,28)/t15-,17-/m1/s1
InChIKeyXGOIWGJYQCHNGG-NVXWUHKLSA-N
XLogP2.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126176185
N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7369990
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7815553
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167584
ethyl 2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387504
4-chloro-N-[2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495416
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662774
N-(2-methylcyclohexyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593173
N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126058010
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160181
N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177179
2-chloro-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3956130

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 126177063) is N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C.
What is the InChIKey of N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The InChIKey is XGOIWGJYQCHNGG-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15-8-6-7-11-17(15)23-20(28)14-29-21-25-24-18(26(21)2)13-22-19(27)12-16-9-4-3-5-10-16/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3,(H,22,27)(H,23,28)/t15-,17-/m1/s1.
What are the key properties of N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 415.56 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 126177063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).