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

C24H35N5O3S — CID 126176185

IUPACN-[[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
SMILESCC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1
InChIInChI=1S/C24H35N5O3S/c1-16(2)18-9-11-19(12-10-18)32-14-22(30)25-13-21-27-28-24(29(21)4)33-15-23(31)26-20-8-6-5-7-17(20)3/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,25,30)(H,26,31)/t17-,20+/m1/s1
InChIKeyRFNHAZOFGYZKSU-XLIONFOSSA-N
MW473.64 g/mol
LogP3.42
Rot. Bonds10

About 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

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 (PubChem CID 126176185) has the molecular formula C24H35N5O3S and a molecular weight of 473.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID126176185
Molecular FormulaC24H35N5O3S
Molecular Weight473.64 g/mol
Exact Mass473.25
IUPAC NameN-[[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
SMILESCC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1
InChIInChI=1S/C24H35N5O3S/c1-16(2)18-9-11-19(12-10-18)32-14-22(30)25-13-21-27-28-24(29(21)4)33-15-23(31)26-20-8-6-5-7-17(20)3/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,25,30)(H,26,31)/t17-,20+/m1/s1
InChIKeyRFNHAZOFGYZKSU-XLIONFOSSA-N
XLogP3.42
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7646992
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177063
N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126182306
N-cyclohexyl-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17380733
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126162922
N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126163910
2-(4-propan-2-ylphenoxy)-N-[(1S,2R)-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 27870934
N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7318621
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 40990220
N-[[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126172790
4-chloro-N-[2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495416
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 126345515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1.
What is the InChIKey of 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?
The InChIKey is RFNHAZOFGYZKSU-XLIONFOSSA-N. The full InChI is InChI=1S/C24H35N5O3S/c1-16(2)18-9-11-19(12-10-18)32-14-22(30)25-13-21-27-28-24(29(21)4)33-15-23(31)26-20-8-6-5-7-17(20)3/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,25,30)(H,26,31)/t17-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 473.64 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126176185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).