(3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

C21H28N4OS — CID 53158494

IUPAC(3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc(CN4CCCC4)cs3)CC2)cc1C
InChIInChI=1S/C21H28N4OS/c1-16-5-6-18(13-17(16)2)20(26)24-9-11-25(12-10-24)21-22-19(15-27-21)14-23-7-3-4-8-23/h5-6,13,15H,3-4,7-12,14H2,1-2H3
InChIKeyLGBRCVDUYZAZEQ-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.32
Rot. Bonds4

About (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

(3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 53158494) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
PubChem CID53158494
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name(3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc(CN4CCCC4)cs3)CC2)cc1C
InChIInChI=1S/C21H28N4OS/c1-16-5-6-18(13-17(16)2)20(26)24-9-11-25(12-10-24)21-22-19(15-27-21)14-23-7-3-4-8-23/h5-6,13,15H,3-4,7-12,14H2,1-2H3
InChIKeyLGBRCVDUYZAZEQ-UHFFFAOYSA-N
XLogP3.32
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (CID 53158494) is (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3nc(CN4CCCC4)cs3)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is LGBRCVDUYZAZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-16-5-6-18(13-17(16)2)20(26)24-9-11-25(12-10-24)21-22-19(15-27-21)14-23-7-3-4-8-23/h5-6,13,15H,3-4,7-12,14H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 384.55 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 53158494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).