2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide

C17H22BrN3OS — CID 9174315

IUPAC2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESCc1sc(CN(C)CC(=O)NC(C)C)nc1-c1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3OS/c1-11(2)19-15(22)9-21(4)10-16-20-17(12(3)23-16)13-5-7-14(18)8-6-13/h5-8,11H,9-10H2,1-4H3,(H,19,22)
InChIKeyIGEIRGCHFHWZFE-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.84
Rot. Bonds6

About 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide

2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 9174315) has the molecular formula C17H22BrN3OS and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide
PubChem CID9174315
Molecular FormulaC17H22BrN3OS
Molecular Weight396.35 g/mol
Exact Mass395.07
IUPAC Name2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESCc1sc(CN(C)CC(=O)NC(C)C)nc1-c1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3OS/c1-11(2)19-15(22)9-21(4)10-16-20-17(12(3)23-16)13-5-7-14(18)8-6-13/h5-8,11H,9-10H2,1-4H3,(H,19,22)
InChIKeyIGEIRGCHFHWZFE-UHFFFAOYSA-N
XLogP3.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide (CID 9174315) is 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide is Cc1sc(CN(C)CC(=O)NC(C)C)nc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is IGEIRGCHFHWZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3OS/c1-11(2)19-15(22)9-21(4)10-16-20-17(12(3)23-16)13-5-7-14(18)8-6-13/h5-8,11H,9-10H2,1-4H3,(H,19,22).
What are the key properties of 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide?
2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 396.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 9174315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).