N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H31N5O2S — CID 35395823

IUPACN-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NCc1nnc(SCC(=O)NC2CCCC2)n1-c1ccc(C)cc1C
InChIInChI=1S/C25H31N5O2S/c1-17-12-13-21(18(2)14-17)30-23(15-26-20-10-6-7-11-22(20)32-3)28-29-25(30)33-16-24(31)27-19-8-4-5-9-19/h6-7,10-14,19,26H,4-5,8-9,15-16H2,1-3H3,(H,27,31)
InChIKeyQNUNSSJPVMCKOS-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.66
Rot. Bonds9

About N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 35395823) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID35395823
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NCc1nnc(SCC(=O)NC2CCCC2)n1-c1ccc(C)cc1C
InChIInChI=1S/C25H31N5O2S/c1-17-12-13-21(18(2)14-17)30-23(15-26-20-10-6-7-11-22(20)32-3)28-29-25(30)33-16-24(31)27-19-8-4-5-9-19/h6-7,10-14,19,26H,4-5,8-9,15-16H2,1-3H3,(H,27,31)
InChIKeyQNUNSSJPVMCKOS-UHFFFAOYSA-N
XLogP4.66
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35138305
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395793
2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 35395876
N-cyclopentyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43811615
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395686
N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 93072002
N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500196
N-cycloheptyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51140768
N-cycloheptyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5023193
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 35648645
N-cyclohexyl-2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495812
N-cyclooctyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424269

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 35395823) is N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1NCc1nnc(SCC(=O)NC2CCCC2)n1-c1ccc(C)cc1C.
What is the InChIKey of N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QNUNSSJPVMCKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-17-12-13-21(18(2)14-17)30-23(15-26-20-10-6-7-11-22(20)32-3)28-29-25(30)33-16-24(31)27-19-8-4-5-9-19/h6-7,10-14,19,26H,4-5,8-9,15-16H2,1-3H3,(H,27,31).
What are the key properties of N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 35395823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).