3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide

C16H20BrN3OS — CID 119111004

IUPAC3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H20BrN3OS/c1-11(2)19-15(21)6-7-18-9-14-10-22-16(20-14)12-4-3-5-13(17)8-12/h3-5,8,10-11,18H,6-7,9H2,1-2H3,(H,19,21)
InChIKeyACZKJZPLYSRTGG-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.58
Rot. Bonds7

About 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide

3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide (PubChem CID 119111004) has the molecular formula C16H20BrN3OS and a molecular weight of 382.33 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide
PubChem CID119111004
Molecular FormulaC16H20BrN3OS
Molecular Weight382.33 g/mol
Exact Mass381.05
IUPAC Name3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H20BrN3OS/c1-11(2)19-15(21)6-7-18-9-14-10-22-16(20-14)12-4-3-5-13(17)8-12/h3-5,8,10-11,18H,6-7,9H2,1-2H3,(H,19,21)
InChIKeyACZKJZPLYSRTGG-UHFFFAOYSA-N
XLogP3.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913410
N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide
CID 119111398
N-propan-2-yl-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115582676
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193
N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide
CID 55581854
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
CID 78885091
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16560695
(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
CID 161429755
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide (CID 119111004) is 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide?
The InChIKey is ACZKJZPLYSRTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS/c1-11(2)19-15(21)6-7-18-9-14-10-22-16(20-14)12-4-3-5-13(17)8-12/h3-5,8,10-11,18H,6-7,9H2,1-2H3,(H,19,21).
What are the key properties of 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide?
3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide has a molecular weight of 382.33 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 119111004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).