[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C21H21N3O2S2 — CID 55976613

IUPAC[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccc(C)s4)CC3)cs2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-14-3-6-16(7-4-14)19-22-17(13-27-19)20(25)23-9-11-24(12-10-23)21(26)18-8-5-15(2)28-18/h3-8,13H,9-12H2,1-2H3
InChIKeyBKVXJOPAAUIDJX-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.09
Rot. Bonds3

About [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 55976613) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID55976613
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccc(C)s4)CC3)cs2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-14-3-6-16(7-4-14)19-22-17(13-27-19)20(25)23-9-11-24(12-10-23)21(26)18-8-5-15(2)28-18/h3-8,13H,9-12H2,1-2H3
InChIKeyBKVXJOPAAUIDJX-UHFFFAOYSA-N
XLogP4.09
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 55976613) is [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccc(C)s4)CC3)cs2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is BKVXJOPAAUIDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14-3-6-16(7-4-14)19-22-17(13-27-19)20(25)23-9-11-24(12-10-23)21(26)18-8-5-15(2)28-18/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 411.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 55976613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).