1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one

C17H23N5OS — CID 118787851

IUPAC1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1cccc(SC2CCN(C(=O)CCn3nnnc3C)CC2)c1
InChIInChI=1S/C17H23N5OS/c1-13-4-3-5-16(12-13)24-15-6-9-21(10-7-15)17(23)8-11-22-14(2)18-19-20-22/h3-5,12,15H,6-11H2,1-2H3
InChIKeyTWNKLKRVXLZHAQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.46
Rot. Bonds5

About 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one

1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 118787851) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
PubChem CID118787851
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1cccc(SC2CCN(C(=O)CCn3nnnc3C)CC2)c1
InChIInChI=1S/C17H23N5OS/c1-13-4-3-5-16(12-13)24-15-6-9-21(10-7-15)17(23)8-11-22-14(2)18-19-20-22/h3-5,12,15H,6-11H2,1-2H3
InChIKeyTWNKLKRVXLZHAQ-UHFFFAOYSA-N
XLogP2.46
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (CID 118787851) is 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one is Cc1cccc(SC2CCN(C(=O)CCn3nnnc3C)CC2)c1.
What is the InChIKey of 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The InChIKey is TWNKLKRVXLZHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-4-3-5-16(12-13)24-15-6-9-21(10-7-15)17(23)8-11-22-14(2)18-19-20-22/h3-5,12,15H,6-11H2,1-2H3.
What are the key properties of 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 345.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 118787851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).