[4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone

C22H21N3O3S — CID 122189065

IUPAC[4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4nccs4)cc3)CC2)c1
InChIInChI=1S/C22H21N3O3S/c1-28-19-4-2-3-18(15-19)22(27)25-12-10-24(11-13-25)21(26)17-7-5-16(6-8-17)20-23-9-14-29-20/h2-9,14-15H,10-13H2,1H3
InChIKeyKCPUHXYDPHVBQZ-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.42
Rot. Bonds4

About [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone

[4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 122189065) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone
PubChem CID122189065
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name[4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4nccs4)cc3)CC2)c1
InChIInChI=1S/C22H21N3O3S/c1-28-19-4-2-3-18(15-19)22(27)25-12-10-24(11-13-25)21(26)17-7-5-16(6-8-17)20-23-9-14-29-20/h2-9,14-15H,10-13H2,1H3
InChIKeyKCPUHXYDPHVBQZ-UHFFFAOYSA-N
XLogP3.42
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone (CID 122189065) is [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone is COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4nccs4)cc3)CC2)c1.
What is the InChIKey of [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is KCPUHXYDPHVBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-28-19-4-2-3-18(15-19)22(27)25-12-10-24(11-13-25)21(26)17-7-5-16(6-8-17)20-23-9-14-29-20/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone?
[4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 407.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxybenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122189065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).