N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine

C16H20BrClN2S — CID 114365441

IUPACN-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1sc(-c2ccc(Cl)c(Br)c2)nc1C(C)C
InChIInChI=1S/C16H20BrClN2S/c1-9(2)15-14(8-19-10(3)4)21-16(20-15)11-5-6-13(18)12(17)7-11/h5-7,9-10,19H,8H2,1-4H3
InChIKeyGKDHKHTYNDLQAH-UHFFFAOYSA-N
MW387.77 g/mol
LogP5.85
Rot. Bonds5

About N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine

N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 114365441) has the molecular formula C16H20BrClN2S and a molecular weight of 387.77 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID114365441
Molecular FormulaC16H20BrClN2S
Molecular Weight387.77 g/mol
Exact Mass386.02
IUPAC NameN-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1sc(-c2ccc(Cl)c(Br)c2)nc1C(C)C
InChIInChI=1S/C16H20BrClN2S/c1-9(2)15-14(8-19-10(3)4)21-16(20-15)11-5-6-13(18)12(17)7-11/h5-7,9-10,19H,8H2,1-4H3
InChIKeyGKDHKHTYNDLQAH-UHFFFAOYSA-N
XLogP5.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.77
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine with MolForge

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Related Compounds

4-[4-propan-2-yl-5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]phenol
CID 136889307
1-[2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 115568387
[2-(3,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82435026
N-[[2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 115568392
1-[2-(3-bromo-4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 106951184
N-[[2-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 107915459
N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 107992758
1-[2-(3-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114364723
N-[(4-propan-2-yl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methyl]propan-2-amine
CID 114365434
N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114364270
N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 113337362
N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367364

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 114365441) is N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine is CC(C)NCc1sc(-c2ccc(Cl)c(Br)c2)nc1C(C)C.
What is the InChIKey of N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is GKDHKHTYNDLQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2S/c1-9(2)15-14(8-19-10(3)4)21-16(20-15)11-5-6-13(18)12(17)7-11/h5-7,9-10,19H,8H2,1-4H3.
What are the key properties of N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 387.77 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 114365441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).