(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

C22H22FN3O3S — CID 133371022

IUPAC(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1OC
InChIInChI=1S/C22H22FN3O3S/c1-28-19-8-5-16(13-20(19)29-2)21(27)25-9-11-26(12-10-25)22-24-18(14-30-22)15-3-6-17(23)7-4-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyMNFXBTMNVCHWRR-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.93
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 133371022) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
PubChem CID133371022
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1OC
InChIInChI=1S/C22H22FN3O3S/c1-28-19-8-5-16(13-20(19)29-2)21(27)25-9-11-26(12-10-25)22-24-18(14-30-22)15-3-6-17(23)7-4-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyMNFXBTMNVCHWRR-UHFFFAOYSA-N
XLogP3.93
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
CID 133371062
(3,4-difluorophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 1447469
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
(4-chlorophenyl)-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 45076516
(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133329934
(3,4-dimethoxyphenyl)-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 33002448
cyclohexyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 1438379
methyl 4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzoate
CID 71811056
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
4-(3,4-dimethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
CID 87463917
[4-(4-fluorophenyl)piperazin-1-yl]-[4-methoxy-2-(4-methylphenyl)quinolin-6-yl]methanone
CID 46319099
3-fluoro-4-methoxy-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41248355

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (CID 133371022) is (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is MNFXBTMNVCHWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-28-19-8-5-16(13-20(19)29-2)21(27)25-9-11-26(12-10-25)22-24-18(14-30-22)15-3-6-17(23)7-4-15/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 427.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 133371022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).