N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide

C21H26BrN3O2S — CID 55880655

IUPACN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(Br)c(C)c3)s2)CC1
InChIInChI=1S/C21H26BrN3O2S/c1-3-4-19(26)25-9-7-16(8-10-25)20(27)24-21-23-13-17(28-21)12-15-5-6-18(22)14(2)11-15/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3,(H,23,24,27)
InChIKeyCRGZTVOFYLAKDK-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.78
Rot. Bonds6

About N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide

N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide (PubChem CID 55880655) has the molecular formula C21H26BrN3O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide
PubChem CID55880655
Molecular FormulaC21H26BrN3O2S
Molecular Weight464.43 g/mol
Exact Mass463.09
IUPAC NameN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(Br)c(C)c3)s2)CC1
InChIInChI=1S/C21H26BrN3O2S/c1-3-4-19(26)25-9-7-16(8-10-25)20(27)24-21-23-13-17(28-21)12-15-5-6-18(22)14(2)11-15/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3,(H,23,24,27)
InChIKeyCRGZTVOFYLAKDK-UHFFFAOYSA-N
XLogP4.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 55871777
1-(4-chlorobenzoyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 30685210
1-acetyl-N-(5-benzyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18130138
4-amino-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119295773
3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122093549
N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 43836761
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 46535688
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119278182
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 55845141
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide
CID 60515117
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 52648387

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide?
The IUPAC name of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide (CID 55880655) is N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide is CCCC(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(Br)c(C)c3)s2)CC1.
What is the InChIKey of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide?
The InChIKey is CRGZTVOFYLAKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2S/c1-3-4-19(26)25-9-7-16(8-10-25)20(27)24-21-23-13-17(28-21)12-15-5-6-18(22)14(2)11-15/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3,(H,23,24,27).
What are the key properties of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide?
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide has a molecular weight of 464.43 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide is sourced from PubChem (CID 55880655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).