4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one

C16H17NOS — CID 79417686

IUPAC4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)CC1Cc1cscn1
InChIInChI=1S/C16H17NOS/c18-16-7-6-13(12-4-2-1-3-5-12)8-14(16)9-15-10-19-11-17-15/h1-5,10-11,13-14H,6-9H2
InChIKeyHOHWQPDLMUFSGN-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.84
Rot. Bonds3

About 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one

4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one (PubChem CID 79417686) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one
PubChem CID79417686
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)CC1Cc1cscn1
InChIInChI=1S/C16H17NOS/c18-16-7-6-13(12-4-2-1-3-5-12)8-14(16)9-15-10-19-11-17-15/h1-5,10-11,13-14H,6-9H2
InChIKeyHOHWQPDLMUFSGN-UHFFFAOYSA-N
XLogP3.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one (CID 79417686) is 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one is O=C1CCC(c2ccccc2)CC1Cc1cscn1.
What is the InChIKey of 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one?
The InChIKey is HOHWQPDLMUFSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c18-16-7-6-13(12-4-2-1-3-5-12)8-14(16)9-15-10-19-11-17-15/h1-5,10-11,13-14H,6-9H2.
What are the key properties of 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one?
4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one has a molecular weight of 271.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(1,3-thiazol-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 79417686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).