N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide

C17H18BrClN2OS — CID 43836761

IUPACN-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Br)c(Cl)c2)s1)C1CCCCC1
InChIInChI=1S/C17H18BrClN2OS/c18-14-7-6-11(9-15(14)19)8-13-10-20-17(23-13)21-16(22)12-4-2-1-3-5-12/h6-7,9-10,12H,1-5,8H2,(H,20,21,22)
InChIKeyMSRXBECJYVOFMD-UHFFFAOYSA-N
MW413.77 g/mol
LogP5.67
Rot. Bonds4

About N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide

N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide (PubChem CID 43836761) has the molecular formula C17H18BrClN2OS and a molecular weight of 413.77 g/mol. Its IUPAC name is N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
PubChem CID43836761
Molecular FormulaC17H18BrClN2OS
Molecular Weight413.77 g/mol
Exact Mass412.00
IUPAC NameN-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Br)c(Cl)c2)s1)C1CCCCC1
InChIInChI=1S/C17H18BrClN2OS/c18-14-7-6-11(9-15(14)19)8-13-10-20-17(23-13)21-16(22)12-4-2-1-3-5-12/h6-7,9-10,12H,1-5,8H2,(H,20,21,22)
InChIKeyMSRXBECJYVOFMD-UHFFFAOYSA-N
XLogP5.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.77
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119278182
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 43836600
3-amino-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119698879
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide
CID 55880655
1-(4-chlorobenzoyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 30685210
N-(5-bromo-1,3-thiazol-2-yl)cyclooctanecarboxamide
CID 65018719
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 46535688
3-amino-N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119752437
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 112830777
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 30684704
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 46535713

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide (CID 43836761) is N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide is O=C(Nc1ncc(Cc2ccc(Br)c(Cl)c2)s1)C1CCCCC1.
What is the InChIKey of N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is MSRXBECJYVOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2OS/c18-14-7-6-11(9-15(14)19)8-13-10-20-17(23-13)21-16(22)12-4-2-1-3-5-12/h6-7,9-10,12H,1-5,8H2,(H,20,21,22).
What are the key properties of N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide?
N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 413.77 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromo-3-chlorophenyl)methyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 43836761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).