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

C19H16Br2N2OS — CID 17015927

IUPAC2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
SMILESO=C(Nc1ncc(Cc2ccc(Br)cc2)s1)C(Br)Cc1ccccc1
InChIInChI=1S/C19H16Br2N2OS/c20-15-8-6-14(7-9-15)10-16-12-22-19(25-16)23-18(24)17(21)11-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H,22,23,24)
InChIKeyCMLJHXNCPGCMTC-UHFFFAOYSA-N
MW480.23 g/mol
LogP5.44
Rot. Bonds6

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

2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide (PubChem CID 17015927) has the molecular formula C19H16Br2N2OS and a molecular weight of 480.23 g/mol. Its IUPAC name is 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
PubChem CID17015927
Molecular FormulaC19H16Br2N2OS
Molecular Weight480.23 g/mol
Exact Mass477.94
IUPAC Name2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
SMILESO=C(Nc1ncc(Cc2ccc(Br)cc2)s1)C(Br)Cc1ccccc1
InChIInChI=1S/C19H16Br2N2OS/c20-15-8-6-14(7-9-15)10-16-12-22-19(25-16)23-18(24)17(21)11-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H,22,23,24)
InChIKeyCMLJHXNCPGCMTC-UHFFFAOYSA-N
XLogP5.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.23
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid
CID 2147674
2-benzylsulfanyl-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23992686
(2S)-2-amino-N-(5-benzyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 119270246
N-(5-benzyl-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 58033083
N-(5-benzyl-1,3-thiazol-2-yl)-2-phenoxypropanamide
CID 2988067
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24586365
cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 167944765
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(propan-2-ylamino)propanamide
CID 166226064
(2R)-2-bromo-3-(4-bromophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 1184208
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 1113630
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 18164840

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide (CID 17015927) is 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide is O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)C(Br)Cc1ccccc1.
What is the InChIKey of 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide?
The InChIKey is CMLJHXNCPGCMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N2OS/c20-15-8-6-14(7-9-15)10-16-12-22-19(25-16)23-18(24)17(21)11-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H,22,23,24).
What are the key properties of 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide?
2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide has a molecular weight of 480.23 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 17015927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).