1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C13H19N7OS — CID 90492612

IUPAC1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C13H19N7OS/c1-18-13(15-16-17-18)22-9-12(21)20-5-2-11(3-6-20)8-19-7-4-14-10-19/h4,7,10-11H,2-3,5-6,8-9H2,1H3
InChIKeyDBXFADQWVWVARL-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.44
Rot. Bonds5

About 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 90492612) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID90492612
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C13H19N7OS/c1-18-13(15-16-17-18)22-9-12(21)20-5-2-11(3-6-20)8-19-7-4-14-10-19/h4,7,10-11H,2-3,5-6,8-9H2,1H3
InChIKeyDBXFADQWVWVARL-UHFFFAOYSA-N
XLogP0.44
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 90492612) is 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is DBXFADQWVWVARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-18-13(15-16-17-18)22-9-12(21)20-5-2-11(3-6-20)8-19-7-4-14-10-19/h4,7,10-11H,2-3,5-6,8-9H2,1H3.
What are the key properties of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 321.41 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 90492612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).