[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone

C21H23N3OS2 — CID 110628874

IUPAC[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1csc(-c2cccc(C(=O)N3CCC(c4nc(C)c(C)s4)CC3)c2)n1
InChIInChI=1S/C21H23N3OS2/c1-13-12-26-19(22-13)17-5-4-6-18(11-17)21(25)24-9-7-16(8-10-24)20-23-14(2)15(3)27-20/h4-6,11-12,16H,7-10H2,1-3H3
InChIKeyRUYGPKHDYRNJIO-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.21
Rot. Bonds3

About [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone

[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 110628874) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
PubChem CID110628874
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1csc(-c2cccc(C(=O)N3CCC(c4nc(C)c(C)s4)CC3)c2)n1
InChIInChI=1S/C21H23N3OS2/c1-13-12-26-19(22-13)17-5-4-6-18(11-17)21(25)24-9-7-16(8-10-24)20-23-14(2)15(3)27-20/h4-6,11-12,16H,7-10H2,1-3H3
InChIKeyRUYGPKHDYRNJIO-UHFFFAOYSA-N
XLogP5.21
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxypiperidin-1-yl)-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 111439387
[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110355859
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313558
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110308244
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 119594242
[2-(aminomethyl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 119467477
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
CID 119649898
[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 110354468
ethyl 4-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 110355797
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 110289890
[4-(3-hydroxyphenyl)piperidin-1-yl]-[3-(6-methyl-2-pyridinyl)phenyl]methanone
CID 118789042
(3R)-3-hydroxy-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 111754825

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone (CID 110628874) is [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone is Cc1csc(-c2cccc(C(=O)N3CCC(c4nc(C)c(C)s4)CC3)c2)n1.
What is the InChIKey of [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is RUYGPKHDYRNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-13-12-26-19(22-13)17-5-4-6-18(11-17)21(25)24-9-7-16(8-10-24)20-23-14(2)15(3)27-20/h4-6,11-12,16H,7-10H2,1-3H3.
What are the key properties of [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone?
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 397.57 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 110628874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).