2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide

C21H28N6O2S — CID 55317857

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)C3CC4CCC3C4)n2N)cc1
InChIInChI=1S/C21H28N6O2S/c1-12-3-6-15(7-4-12)19-25-26-21(27(19)22)30-11-18(28)24-20(29)23-13(2)17-10-14-5-8-16(17)9-14/h3-4,6-7,13-14,16-17H,5,8-11,22H2,1-2H3,(H2,23,24,28,29)
InChIKeyQCMDTCVPAXKHTQ-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.71
Rot. Bonds6

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide (PubChem CID 55317857) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
PubChem CID55317857
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)C3CC4CCC3C4)n2N)cc1
InChIInChI=1S/C21H28N6O2S/c1-12-3-6-15(7-4-12)19-25-26-21(27(19)22)30-11-18(28)24-20(29)23-13(2)17-10-14-5-8-16(17)9-14/h3-4,6-7,13-14,16-17H,5,8-11,22H2,1-2H3,(H2,23,24,28,29)
InChIKeyQCMDTCVPAXKHTQ-UHFFFAOYSA-N
XLogP2.71
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55385660
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 5150805
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43033211
N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 129375991
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2410465
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42903493
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
CID 55570964
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2524684
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 2401090
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
CID 98495357
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 42928008
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98420263

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide (CID 55317857) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)C3CC4CCC3C4)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide?
The InChIKey is QCMDTCVPAXKHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-12-3-6-15(7-4-12)19-25-26-21(27(19)22)30-11-18(28)24-20(29)23-13(2)17-10-14-5-8-16(17)9-14/h3-4,6-7,13-14,16-17H,5,8-11,22H2,1-2H3,(H2,23,24,28,29).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide has a molecular weight of 428.56 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide is sourced from PubChem (CID 55317857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).