1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

C23H22ClN3O3S — CID 46065776

IUPAC1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(Cl)c4)cc3)n2)CC1
InChIInChI=1S/C23H22ClN3O3S/c1-16(28)26-9-11-27(12-10-26)23(29)21-15-31-22(25-21)18-5-7-20(8-6-18)30-14-17-3-2-4-19(24)13-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyKLXVPFNRCIGTIF-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.35
Rot. Bonds5

About 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 46065776) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID46065776
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(Cl)c4)cc3)n2)CC1
InChIInChI=1S/C23H22ClN3O3S/c1-16(28)26-9-11-27(12-10-26)23(29)21-15-31-22(25-21)18-5-7-20(8-6-18)30-14-17-3-2-4-19(24)13-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyKLXVPFNRCIGTIF-UHFFFAOYSA-N
XLogP4.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-chlorophenyl)methoxy]phenyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 46067877
[2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
CID 46068232
[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55618001
[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55573968
(3-methoxyphenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 38047053
[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-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39158618
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55405887
2-[3-[(3-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066553
2-[3-[(3-chlorophenyl)methoxy]phenyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide
CID 42866055
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 46067944
[2-[3-[(2-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 46165575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (CID 46065776) is 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(Cl)c4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is KLXVPFNRCIGTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-16(28)26-9-11-27(12-10-26)23(29)21-15-31-22(25-21)18-5-7-20(8-6-18)30-14-17-3-2-4-19(24)13-17/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 455.97 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46065776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).