[4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C24H22ClFN4O2S — CID 66840480

IUPAC[4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(F)c(Cl)c2)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C24H22ClFN4O2S/c25-20-13-18(5-6-21(20)26)16-1-3-17(4-2-16)23(31)30-14-19(15-30)28-8-10-29(11-9-28)24(32)22-27-7-12-33-22/h1-7,12-13,19H,8-11,14-15H2
InChIKeyPIPXXOQKAFBUMN-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.88
Rot. Bonds4

About [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840480) has the molecular formula C24H22ClFN4O2S and a molecular weight of 484.98 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66840480
Molecular FormulaC24H22ClFN4O2S
Molecular Weight484.98 g/mol
Exact Mass484.11
IUPAC Name[4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(F)c(Cl)c2)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C24H22ClFN4O2S/c25-20-13-18(5-6-21(20)26)16-1-3-17(4-2-16)23(31)30-14-19(15-30)28-8-10-29(11-9-28)24(32)22-27-7-12-33-22/h1-7,12-13,19H,8-11,14-15H2
InChIKeyPIPXXOQKAFBUMN-UHFFFAOYSA-N
XLogP3.88
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840480) is [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc(-c2ccc(F)c(Cl)c2)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is PIPXXOQKAFBUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2S/c25-20-13-18(5-6-21(20)26)16-1-3-17(4-2-16)23(31)30-14-19(15-30)28-8-10-29(11-9-28)24(32)22-27-7-12-33-22/h1-7,12-13,19H,8-11,14-15H2.
What are the key properties of [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 484.98 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).