N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine

C17H23BrN2S — CID 66481209

IUPACN-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCc1cc(C(NC(C)C)c2nc(C(C)C)cs2)ccc1Br
InChIInChI=1S/C17H23BrN2S/c1-10(2)15-9-21-17(20-15)16(19-11(3)4)13-6-7-14(18)12(5)8-13/h6-11,16,19H,1-5H3
InChIKeyHKFBCSFNHJKUIF-UHFFFAOYSA-N
MW367.36 g/mol
LogP5.42
Rot. Bonds5

About N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine

N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine (PubChem CID 66481209) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine
PubChem CID66481209
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC NameN-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCc1cc(C(NC(C)C)c2nc(C(C)C)cs2)ccc1Br
InChIInChI=1S/C17H23BrN2S/c1-10(2)15-9-21-17(20-15)16(19-11(3)4)13-6-7-14(18)12(5)8-13/h6-11,16,19H,1-5H3
InChIKeyHKFBCSFNHJKUIF-UHFFFAOYSA-N
XLogP5.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.36
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine (CID 66481209) is N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine is Cc1cc(C(NC(C)C)c2nc(C(C)C)cs2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine?
The InChIKey is HKFBCSFNHJKUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-10(2)15-9-21-17(20-15)16(19-11(3)4)13-6-7-14(18)12(5)8-13/h6-11,16,19H,1-5H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine?
N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine has a molecular weight of 367.36 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 66481209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).