N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H35N5O2S — CID 93072002

IUPACN-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)NC3CCCCC3)n2C[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C24H35N5O2S/c1-17-10-11-21(18(2)13-17)25-14-22-27-28-24(29(22)15-20-9-6-12-31-20)32-16-23(30)26-19-7-4-3-5-8-19/h10-11,13,19-20,25H,3-9,12,14-16H2,1-2H3,(H,26,30)/t20-/m0/s1
InChIKeyXGVQSIQQIUNGPW-FQEVSTJZSA-N
MW457.64 g/mol
LogP4.23
Rot. Bonds9

About N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 93072002) has the molecular formula C24H35N5O2S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID93072002
Molecular FormulaC24H35N5O2S
Molecular Weight457.64 g/mol
Exact Mass457.25
IUPAC NameN-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)NC3CCCCC3)n2C[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C24H35N5O2S/c1-17-10-11-21(18(2)13-17)25-14-22-27-28-24(29(22)15-20-9-6-12-31-20)32-16-23(30)26-19-7-4-3-5-8-19/h10-11,13,19-20,25H,3-9,12,14-16H2,1-2H3,(H,26,30)/t20-/m0/s1
InChIKeyXGVQSIQQIUNGPW-FQEVSTJZSA-N
XLogP4.23
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 40594326
2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 5180410
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5144188
N-cyclopentyl-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686403
N-cyclopropyl-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686747
N-cycloheptyl-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716990
N-cyclopentyl-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716998
N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395823
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
2-[[5-cyclopropyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 1457472
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 1451396
1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea
CID 19575816

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 93072002) is N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NCc2nnc(SCC(=O)NC3CCCCC3)n2C[C@@H]2CCCO2)c(C)c1.
What is the InChIKey of N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XGVQSIQQIUNGPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35N5O2S/c1-17-10-11-21(18(2)13-17)25-14-22-27-28-24(29(22)15-20-9-6-12-31-20)32-16-23(30)26-19-7-4-3-5-8-19/h10-11,13,19-20,25H,3-9,12,14-16H2,1-2H3,(H,26,30)/t20-/m0/s1.
What are the key properties of N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.64 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 93072002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).