1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide

C17H21ClN6O2S — CID 24792100

IUPAC1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
SMILESCn1nnnc1SCCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H21ClN6O2S/c1-23-17(20-21-22-23)27-9-8-19-16(26)13-4-7-15(25)24(11-13)10-12-2-5-14(18)6-3-12/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,26)
InChIKeyNYTLMFDCXKAFCS-UHFFFAOYSA-N
MW408.92 g/mol
LogP1.51
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24792100) has the molecular formula C17H21ClN6O2S and a molecular weight of 408.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
PubChem CID24792100
Molecular FormulaC17H21ClN6O2S
Molecular Weight408.92 g/mol
Exact Mass408.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
SMILESCn1nnnc1SCCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H21ClN6O2S/c1-23-17(20-21-22-23)27-9-8-19-16(26)13-4-7-15(25)24(11-13)10-12-2-5-14(18)6-3-12/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,26)
InChIKeyNYTLMFDCXKAFCS-UHFFFAOYSA-N
XLogP1.51
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide (CID 24792100) is 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide is Cn1nnnc1SCCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is NYTLMFDCXKAFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2S/c1-23-17(20-21-22-23)27-9-8-19-16(26)13-4-7-15(25)24(11-13)10-12-2-5-14(18)6-3-12/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 408.92 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24792100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).