(4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone

C23H28F3N5OS — CID 68781272

IUPAC(4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc(C2CCCCC2)cc1)N1CC(N2CCN(c3nnc(C(F)(F)F)s3)CC2)C1
InChIInChI=1S/C23H28F3N5OS/c24-23(25,26)21-27-28-22(33-21)30-12-10-29(11-13-30)19-14-31(15-19)20(32)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,16,19H,1-5,10-15H2
InChIKeyHKBYZNYIOCBOSA-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.25
Rot. Bonds4

About (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone

(4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 68781272) has the molecular formula C23H28F3N5OS and a molecular weight of 479.57 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID68781272
Molecular FormulaC23H28F3N5OS
Molecular Weight479.57 g/mol
Exact Mass479.20
IUPAC Name(4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc(C2CCCCC2)cc1)N1CC(N2CCN(c3nnc(C(F)(F)F)s3)CC2)C1
InChIInChI=1S/C23H28F3N5OS/c24-23(25,26)21-27-28-22(33-21)30-12-10-29(11-13-30)19-14-31(15-19)20(32)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,16,19H,1-5,10-15H2
InChIKeyHKBYZNYIOCBOSA-UHFFFAOYSA-N
XLogP4.25
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone (CID 68781272) is (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc(C2CCCCC2)cc1)N1CC(N2CCN(c3nnc(C(F)(F)F)s3)CC2)C1.
What is the InChIKey of (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is HKBYZNYIOCBOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5OS/c24-23(25,26)21-27-28-22(33-21)30-12-10-29(11-13-30)19-14-31(15-19)20(32)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,16,19H,1-5,10-15H2.
What are the key properties of (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone?
(4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 479.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-[3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 68781272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).