N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

C20H27N5O2S — CID 6495955

IUPACN-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C20H27N5O2S/c1-3-25-17(12-21-19(27)15-8-6-7-14(2)11-15)23-24-20(25)28-13-18(26)22-16-9-4-5-10-16/h6-8,11,16H,3-5,9-10,12-13H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyAAJGLQBFERJSSV-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.69
Rot. Bonds8

About N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 6495955) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID6495955
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C20H27N5O2S/c1-3-25-17(12-21-19(27)15-8-6-7-14(2)11-15)23-24-20(25)28-13-18(26)22-16-9-4-5-10-16/h6-8,11,16H,3-5,9-10,12-13H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyAAJGLQBFERJSSV-UHFFFAOYSA-N
XLogP2.69
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 6495955) is N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCC1.
What is the InChIKey of N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is AAJGLQBFERJSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-25-17(12-21-19(27)15-8-6-7-14(2)11-15)23-24-20(25)28-13-18(26)22-16-9-4-5-10-16/h6-8,11,16H,3-5,9-10,12-13H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 401.54 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 6495955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).