1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide

C20H27N5O2S — CID 55524330

IUPAC1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
SMILESCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H27N5O2S/c1-3-25-17(13-15-7-5-4-6-8-15)22-23-20(25)28-14(2)19(27)24-11-9-16(10-12-24)18(21)26/h4-8,14,16H,3,9-13H2,1-2H3,(H2,21,26)
InChIKeyIABHDWKQGXUBGV-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide

1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide (PubChem CID 55524330) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
PubChem CID55524330
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
SMILESCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H27N5O2S/c1-3-25-17(13-15-7-5-4-6-8-15)22-23-20(25)28-14(2)19(27)24-11-9-16(10-12-24)18(21)26/h4-8,14,16H,3,9-13H2,1-2H3,(H2,21,26)
InChIKeyIABHDWKQGXUBGV-UHFFFAOYSA-N
XLogP2.09
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide (CID 55524330) is 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide is CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide?
The InChIKey is IABHDWKQGXUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-25-17(13-15-7-5-4-6-8-15)22-23-20(25)28-14(2)19(27)24-11-9-16(10-12-24)18(21)26/h4-8,14,16H,3,9-13H2,1-2H3,(H2,21,26).
What are the key properties of 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide?
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 55524330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).