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N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide

C20H25BrN4O2S — CID 84564176

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)c(Br)c1
InChIInChI=1S/C20H25BrN4O2S/c1-12-6-7-17(16(21)9-12)23-19(27)15-5-4-8-25(10-15)11-18(26)24-20-22-13(2)14(3)28-20/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,23,27)(H,22,24,26)
InChIKeySOELQQLBFXGZNN-UHFFFAOYSA-N
MW465.42 g/mol
LogP4.12
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide

N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 84564176) has the molecular formula C20H25BrN4O2S and a molecular weight of 465.42 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
PubChem CID84564176
Molecular FormulaC20H25BrN4O2S
Molecular Weight465.42 g/mol
Exact Mass464.09
IUPAC NameN-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)c(Br)c1
InChIInChI=1S/C20H25BrN4O2S/c1-12-6-7-17(16(21)9-12)23-19(27)15-5-4-8-25(10-15)11-18(26)24-20-22-13(2)14(3)28-20/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,23,27)(H,22,24,26)
InChIKeySOELQQLBFXGZNN-UHFFFAOYSA-N
XLogP4.12
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide (CID 84564176) is N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is SOELQQLBFXGZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2S/c1-12-6-7-17(16(21)9-12)23-19(27)15-5-4-8-25(10-15)11-18(26)24-20-22-13(2)14(3)28-20/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,23,27)(H,22,24,26).
What are the key properties of N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide?
N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 465.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 84564176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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