1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide

C16H27N5O2S — CID 49401872

IUPAC1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)C1CCCN(C(=O)CSc2nncn2C(C)C)C1
InChIInChI=1S/C16H27N5O2S/c1-4-7-17-15(23)13-6-5-8-20(9-13)14(22)10-24-16-19-18-11-21(16)12(2)3/h11-13H,4-10H2,1-3H3,(H,17,23)
InChIKeyRKKZIJUVCLCVIK-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.72
Rot. Bonds7

About 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide

1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide (PubChem CID 49401872) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide
PubChem CID49401872
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)C1CCCN(C(=O)CSc2nncn2C(C)C)C1
InChIInChI=1S/C16H27N5O2S/c1-4-7-17-15(23)13-6-5-8-20(9-13)14(22)10-24-16-19-18-11-21(16)12(2)3/h11-13H,4-10H2,1-3H3,(H,17,23)
InChIKeyRKKZIJUVCLCVIK-UHFFFAOYSA-N
XLogP1.72
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide (CID 49401872) is 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide is CCCNC(=O)C1CCCN(C(=O)CSc2nncn2C(C)C)C1.
What is the InChIKey of 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide?
The InChIKey is RKKZIJUVCLCVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-4-7-17-15(23)13-6-5-8-20(9-13)14(22)10-24-16-19-18-11-21(16)12(2)3/h11-13H,4-10H2,1-3H3,(H,17,23).
What are the key properties of 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide?
1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 49401872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).