2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C18H24N6O3S — CID 1440841

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H24N6O3S/c25-16(13-28-18-19-20-21-24(18)14-5-2-1-3-6-14)22-8-10-23(11-9-22)17(26)15-7-4-12-27-15/h4,7,12,14H,1-3,5-6,8-11,13H2
InChIKeyINGPGMNGYHDWKP-UHFFFAOYSA-N
MW404.50 g/mol
LogP1.85
Rot. Bonds5

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 1440841) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID1440841
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H24N6O3S/c25-16(13-28-18-19-20-21-24(18)14-5-2-1-3-6-14)22-8-10-23(11-9-22)17(26)15-7-4-12-27-15/h4,7,12,14H,1-3,5-6,8-11,13H2
InChIKeyINGPGMNGYHDWKP-UHFFFAOYSA-N
XLogP1.85
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 1440841) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is INGPGMNGYHDWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c25-16(13-28-18-19-20-21-24(18)14-5-2-1-3-6-14)22-8-10-23(11-9-22)17(26)15-7-4-12-27-15/h4,7,12,14H,1-3,5-6,8-11,13H2.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 404.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1440841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).