[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

C22H20ClN3O3S — CID 55573968

IUPAC[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3csc(-c4cccc(Cl)c4)n3)CC2)c1
InChIInChI=1S/C22H20ClN3O3S/c1-29-18-7-3-5-16(13-18)21(27)25-8-10-26(11-9-25)22(28)19-14-30-20(24-19)15-4-2-6-17(23)12-15/h2-7,12-14H,8-11H2,1H3
InChIKeySIDVSVAUAKAROV-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.07
Rot. Bonds4

About [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 55573968) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID55573968
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3csc(-c4cccc(Cl)c4)n3)CC2)c1
InChIInChI=1S/C22H20ClN3O3S/c1-29-18-7-3-5-16(13-18)21(27)25-8-10-26(11-9-25)22(28)19-14-30-20(24-19)15-4-2-6-17(23)12-15/h2-7,12-14H,8-11H2,1H3
InChIKeySIDVSVAUAKAROV-UHFFFAOYSA-N
XLogP4.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 60597279
(3-methoxyphenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 38047053
[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55618001
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134051754
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119561577
(3-methoxyphenyl)-[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 136579606
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 120622878
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 134052740
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119416065
[4-(3-methoxyphenyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166204481
2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55428969
(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 55564448

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 55573968) is [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(C(=O)c3csc(-c4cccc(Cl)c4)n3)CC2)c1.
What is the InChIKey of [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is SIDVSVAUAKAROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-29-18-7-3-5-16(13-18)21(27)25-8-10-26(11-9-25)22(28)19-14-30-20(24-19)15-4-2-6-17(23)12-15/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 441.94 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 55573968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).