1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C22H31N5O3S — CID 56543876

IUPAC1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CCC(C(=O)NCc2n[nH]c(=S)n2CC)C1c1ccccc1OC
InChIInChI=1S/C22H31N5O3S/c1-4-6-13-27-19(28)12-11-16(20(27)15-9-7-8-10-17(15)30-3)21(29)23-14-18-24-25-22(31)26(18)5-2/h7-10,16,20H,4-6,11-14H2,1-3H3,(H,23,29)(H,25,31)
InChIKeyXCMXDNXVXBYHJT-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.37
Rot. Bonds9

About 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 56543876) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID56543876
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CCC(C(=O)NCc2n[nH]c(=S)n2CC)C1c1ccccc1OC
InChIInChI=1S/C22H31N5O3S/c1-4-6-13-27-19(28)12-11-16(20(27)15-9-7-8-10-17(15)30-3)21(29)23-14-18-24-25-22(31)26(18)5-2/h7-10,16,20H,4-6,11-14H2,1-3H3,(H,23,29)(H,25,31)
InChIKeyXCMXDNXVXBYHJT-UHFFFAOYSA-N
XLogP3.37
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 56543876) is 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is CCCCN1C(=O)CCC(C(=O)NCc2n[nH]c(=S)n2CC)C1c1ccccc1OC.
What is the InChIKey of 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is XCMXDNXVXBYHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-4-6-13-27-19(28)12-11-16(20(27)15-9-7-8-10-17(15)30-3)21(29)23-14-18-24-25-22(31)26(18)5-2/h7-10,16,20H,4-6,11-14H2,1-3H3,(H,23,29)(H,25,31).
What are the key properties of 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 56543876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).