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

C22H31N5O2S — CID 126058010

IUPACN-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C22H31N5O2S/c1-4-27-19(13-23-21(29)17-11-7-5-9-15(17)2)25-26-22(27)30-14-20(28)24-18-12-8-6-10-16(18)3/h5,7,9,11,16,18H,4,6,8,10,12-14H2,1-3H3,(H,23,29)(H,24,28)/t16-,18+/m1/s1
InChIKeyBBAQTKJEYJELNW-AEFFLSMTSA-N
MW429.59 g/mol
LogP3.32
Rot. Bonds8

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

N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126058010) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
PubChem CID126058010
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C22H31N5O2S/c1-4-27-19(13-23-21(29)17-11-7-5-9-15(17)2)25-26-22(27)30-14-20(28)24-18-12-8-6-10-16(18)3/h5,7,9,11,16,18H,4,6,8,10,12-14H2,1-3H3,(H,23,29)(H,24,28)/t16-,18+/m1/s1
InChIKeyBBAQTKJEYJELNW-AEFFLSMTSA-N
XLogP3.32
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126073381
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1308693
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1130303
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126332825
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068251
2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 126350334
N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126371340
2-methyl-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 47005564
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177063
3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019671
N-[[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126063094
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126165024

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126058010) is N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The InChIKey is BBAQTKJEYJELNW-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-4-27-19(13-23-21(29)17-11-7-5-9-15(17)2)25-26-22(27)30-14-20(28)24-18-12-8-6-10-16(18)3/h5,7,9,11,16,18H,4,6,8,10,12-14H2,1-3H3,(H,23,29)(H,24,28)/t16-,18+/m1/s1.
What are the key properties of N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 429.59 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126058010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).