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

C16H18BrClN2S — CID 114367364

IUPACN-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2ccc(Cl)c(Br)c2)nc1C1CC1
InChIInChI=1S/C16H18BrClN2S/c1-2-7-19-9-14-15(10-3-4-10)20-16(21-14)11-5-6-13(18)12(17)8-11/h5-6,8,10,19H,2-4,7,9H2,1H3
InChIKeyOIQSMPNOWCJCOK-UHFFFAOYSA-N
MW385.76 g/mol
LogP5.60
Rot. Bonds6

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

N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114367364) has the molecular formula C16H18BrClN2S and a molecular weight of 385.76 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114367364
Molecular FormulaC16H18BrClN2S
Molecular Weight385.76 g/mol
Exact Mass384.01
IUPAC NameN-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2ccc(Cl)c(Br)c2)nc1C1CC1
InChIInChI=1S/C16H18BrClN2S/c1-2-7-19-9-14-15(10-3-4-10)20-16(21-14)11-5-6-13(18)12(17)8-11/h5-6,8,10,19H,2-4,7,9H2,1H3
InChIKeyOIQSMPNOWCJCOK-UHFFFAOYSA-N
XLogP5.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.76
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-[[4-cyclopropyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82436237
N-[[4-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 107504464
N-[[4-cyclopropyl-2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367335
N-[[4-cyclopropyl-2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367354
N-[[4-cyclopropyl-2-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367361
N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367320
N-[[4-cyclopropyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82436239
N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367369
N-[[2-(5-bromo-2-pyridinyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367294
N-[[4-cyclopropyl-2-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367341
N-[[2-(3-bromo-5-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114367216
1-[2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 115568387

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114367364) is N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(-c2ccc(Cl)c(Br)c2)nc1C1CC1.
What is the InChIKey of N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is OIQSMPNOWCJCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2S/c1-2-7-19-9-14-15(10-3-4-10)20-16(21-14)11-5-6-13(18)12(17)8-11/h5-6,8,10,19H,2-4,7,9H2,1H3.
What are the key properties of N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 385.76 g/mol, XLogP of 5.60, 6 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-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114367364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).