N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H18ClFN2S — CID 114367369

IUPACN-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2c(F)cccc2Cl)nc1C1CC1
InChIInChI=1S/C16H18ClFN2S/c1-2-8-19-9-13-15(10-6-7-10)20-16(21-13)14-11(17)4-3-5-12(14)18/h3-5,10,19H,2,6-9H2,1H3
InChIKeySMTPSMJRLNKLIU-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.98
Rot. Bonds6

About N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114367369) has the molecular formula C16H18ClFN2S and a molecular weight of 324.85 g/mol. Its IUPAC name is N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114367369
Molecular FormulaC16H18ClFN2S
Molecular Weight324.85 g/mol
Exact Mass324.09
IUPAC NameN-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2c(F)cccc2Cl)nc1C1CC1
InChIInChI=1S/C16H18ClFN2S/c1-2-8-19-9-13-15(10-6-7-10)20-16(21-13)14-11(17)4-3-5-12(14)18/h3-5,10,19H,2,6-9H2,1H3
InChIKeySMTPSMJRLNKLIU-UHFFFAOYSA-N
XLogP4.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114367369) is N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(-c2c(F)cccc2Cl)nc1C1CC1.
What is the InChIKey of N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is SMTPSMJRLNKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2S/c1-2-8-19-9-13-15(10-6-7-10)20-16(21-13)14-11(17)4-3-5-12(14)18/h3-5,10,19H,2,6-9H2,1H3.
What are the key properties of N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 324.85 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114367369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).