4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide

C17H28N6O2S — CID 655121

IUPAC4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide
SMILESCn1c(SCC(N)=O)nnc1C1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C17H28N6O2S/c1-22-15(20-21-17(22)26-11-14(18)24)12-7-9-23(10-8-12)16(25)19-13-5-3-2-4-6-13/h12-13H,2-11H2,1H3,(H2,18,24)(H,19,25)
InChIKeyXRFIRJRLZFMART-UHFFFAOYSA-N
MW380.52 g/mol
LogP1.61
Rot. Bonds5

About 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide

4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide (PubChem CID 655121) has the molecular formula C17H28N6O2S and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide
PubChem CID655121
Molecular FormulaC17H28N6O2S
Molecular Weight380.52 g/mol
Exact Mass380.20
IUPAC Name4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide
SMILESCn1c(SCC(N)=O)nnc1C1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C17H28N6O2S/c1-22-15(20-21-17(22)26-11-14(18)24)12-7-9-23(10-8-12)16(25)19-13-5-3-2-4-6-13/h12-13H,2-11H2,1H3,(H2,18,24)(H,19,25)
InChIKeyXRFIRJRLZFMART-UHFFFAOYSA-N
XLogP1.61
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide (CID 655121) is 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide is Cn1c(SCC(N)=O)nnc1C1CCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide?
The InChIKey is XRFIRJRLZFMART-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2S/c1-22-15(20-21-17(22)26-11-14(18)24)12-7-9-23(10-8-12)16(25)19-13-5-3-2-4-6-13/h12-13H,2-11H2,1H3,(H2,18,24)(H,19,25).
What are the key properties of 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide?
4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide has a molecular weight of 380.52 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-cyclohexylpiperidine-1-carboxamide is sourced from PubChem (CID 655121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).