3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide

C18H22BrN3OS — CID 30189111

IUPAC3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESC[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3cccc(Br)c3)n2)C1
InChIInChI=1S/C18H22BrN3OS/c1-12-6-13(2)9-22(8-12)10-16-11-24-18(20-16)21-17(23)14-4-3-5-15(19)7-14/h3-5,7,11-13H,6,8-10H2,1-2H3,(H,20,21,23)/t12-,13-/m1/s1
InChIKeyDQKQNFJFJHXCPR-CHWSQXEVSA-N
MW408.37 g/mol
LogP4.64
Rot. Bonds4

About 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide

3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 30189111) has the molecular formula C18H22BrN3OS and a molecular weight of 408.37 g/mol. Its IUPAC name is 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID30189111
Molecular FormulaC18H22BrN3OS
Molecular Weight408.37 g/mol
Exact Mass407.07
IUPAC Name3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESC[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3cccc(Br)c3)n2)C1
InChIInChI=1S/C18H22BrN3OS/c1-12-6-13(2)9-22(8-12)10-16-11-24-18(20-16)21-17(23)14-4-3-5-15(19)7-14/h3-5,7,11-13H,6,8-10H2,1-2H3,(H,20,21,23)/t12-,13-/m1/s1
InChIKeyDQKQNFJFJHXCPR-CHWSQXEVSA-N
XLogP4.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide with MolForge

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Related Compounds

N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 25487242
3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 30190739
3-bromo-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 30190736
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43050113
5-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30189317
3-fluoro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46680184
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188973
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188976
N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 46699117
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide
CID 30191375
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420
N-[4-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 25468282

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide (CID 30189111) is 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide is C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3cccc(Br)c3)n2)C1.
What is the InChIKey of 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is DQKQNFJFJHXCPR-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H22BrN3OS/c1-12-6-13(2)9-22(8-12)10-16-11-24-18(20-16)21-17(23)14-4-3-5-15(19)7-14/h3-5,7,11-13H,6,8-10H2,1-2H3,(H,20,21,23)/t12-,13-/m1/s1.
What are the key properties of 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide?
3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 408.37 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 30189111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).