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

C18H24N6O3S — CID 24791375

IUPAC1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
SMILESCOc1ccccc1CN1CC(C(=O)NCCSc2nnnn2C)CCC1=O
InChIInChI=1S/C18H24N6O3S/c1-23-18(20-21-22-23)28-10-9-19-17(26)14-7-8-16(25)24(12-14)11-13-5-3-4-6-15(13)27-2/h3-6,14H,7-12H2,1-2H3,(H,19,26)
InChIKeyDZINQCPGOUASOZ-UHFFFAOYSA-N
MW404.50 g/mol
LogP0.87
Rot. Bonds8

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

1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24791375) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
PubChem CID24791375
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide
SMILESCOc1ccccc1CN1CC(C(=O)NCCSc2nnnn2C)CCC1=O
InChIInChI=1S/C18H24N6O3S/c1-23-18(20-21-22-23)28-10-9-19-17(26)14-7-8-16(25)24(12-14)11-13-5-3-4-6-15(13)27-2/h3-6,14H,7-12H2,1-2H3,(H,19,26)
InChIKeyDZINQCPGOUASOZ-UHFFFAOYSA-N
XLogP0.87
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide (CID 24791375) is 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide is COc1ccccc1CN1CC(C(=O)NCCSc2nnnn2C)CCC1=O.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is DZINQCPGOUASOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-23-18(20-21-22-23)28-10-9-19-17(26)14-7-8-16(25)24(12-14)11-13-5-3-4-6-15(13)27-2/h3-6,14H,7-12H2,1-2H3,(H,19,26).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide?
1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24791375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).