N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H30N6O3S — CID 27762500

IUPACN-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)NC(=O)NC3CCCCC3)nnc2N2CCOCC2)c1
InChIInChI=1S/C22H30N6O3S/c1-16-6-5-9-18(14-16)28-21(27-10-12-31-13-11-27)25-26-22(28)32-15-19(29)24-20(30)23-17-7-3-2-4-8-17/h5-6,9,14,17H,2-4,7-8,10-13,15H2,1H3,(H2,23,24,29,30)
InChIKeyQCNFZRKOYPJDNU-UHFFFAOYSA-N
MW458.59 g/mol
LogP2.66
Rot. Bonds6

About N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 27762500) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID27762500
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC NameN-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)NC(=O)NC3CCCCC3)nnc2N2CCOCC2)c1
InChIInChI=1S/C22H30N6O3S/c1-16-6-5-9-18(14-16)28-21(27-10-12-31-13-11-27)25-26-22(28)32-15-19(29)24-20(30)23-17-7-3-2-4-8-17/h5-6,9,14,17H,2-4,7-8,10-13,15H2,1H3,(H2,23,24,29,30)
InChIKeyQCNFZRKOYPJDNU-UHFFFAOYSA-N
XLogP2.66
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
N-(2-methoxyethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659872
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 27780471
N-[2,6-di(propan-2-yl)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762452
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36700176
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 46826118
N-benzyl-N-cyclopropyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55845558
N-cyclopentyl-2-[[5-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1455091
N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782120
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55540873

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 27762500) is N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(=O)NC(=O)NC3CCCCC3)nnc2N2CCOCC2)c1.
What is the InChIKey of N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QCNFZRKOYPJDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-16-6-5-9-18(14-16)28-21(27-10-12-31-13-11-27)25-26-22(28)32-15-19(29)24-20(30)23-17-7-3-2-4-8-17/h5-6,9,14,17H,2-4,7-8,10-13,15H2,1H3,(H2,23,24,29,30).
What are the key properties of N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 27762500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).