4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide

C18H16BrN3O2S — CID 145489204

IUPAC4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CO)cs1)c1ccc(CNc2ccccc2Br)cc1
InChIInChI=1S/C18H16BrN3O2S/c19-15-3-1-2-4-16(15)20-9-12-5-7-13(8-6-12)17(24)22-18-21-14(10-23)11-25-18/h1-8,11,20,23H,9-10H2,(H,21,22,24)
InChIKeyODWITHQMOKGHCI-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.26
Rot. Bonds6

About 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide

4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 145489204) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID145489204
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CO)cs1)c1ccc(CNc2ccccc2Br)cc1
InChIInChI=1S/C18H16BrN3O2S/c19-15-3-1-2-4-16(15)20-9-12-5-7-13(8-6-12)17(24)22-18-21-14(10-23)11-25-18/h1-8,11,20,23H,9-10H2,(H,21,22,24)
InChIKeyODWITHQMOKGHCI-UHFFFAOYSA-N
XLogP4.26
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[(2-pyridin-2-ylanilino)methyl]benzamide
CID 145488903
2-[2-[[4-[[2-(4-fluorophenyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489069
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489055
2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489261
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
2-[2-[[4-[(2-heptan-4-ylsulfanylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488942
2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489114
N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane
CID 145488985
2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488959
4-fluoro-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41228449
N-(2-bromophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550351

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide (CID 145489204) is 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(CO)cs1)c1ccc(CNc2ccccc2Br)cc1.
What is the InChIKey of 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is ODWITHQMOKGHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c19-15-3-1-2-4-16(15)20-9-12-5-7-13(8-6-12)17(24)22-18-21-14(10-23)11-25-18/h1-8,11,20,23H,9-10H2,(H,21,22,24).
What are the key properties of 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide?
4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 418.32 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 145489204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).