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

C17H23ClN2S — CID 114363967

IUPACN-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(Cc2ccccc2Cl)nc1CCC
InChIInChI=1S/C17H23ClN2S/c1-3-7-15-16(12-19-10-4-2)21-17(20-15)11-13-8-5-6-9-14(13)18/h5-6,8-9,19H,3-4,7,10-12H2,1-2H3
InChIKeyANTLABVAIFUTGQ-UHFFFAOYSA-N
MW322.90 g/mol
LogP4.84
Rot. Bonds8

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

N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114363967) has the molecular formula C17H23ClN2S and a molecular weight of 322.90 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114363967
Molecular FormulaC17H23ClN2S
Molecular Weight322.90 g/mol
Exact Mass322.13
IUPAC NameN-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(Cc2ccccc2Cl)nc1CCC
InChIInChI=1S/C17H23ClN2S/c1-3-7-15-16(12-19-10-4-2)21-17(20-15)11-13-8-5-6-9-14(13)18/h5-6,8-9,19H,3-4,7,10-12H2,1-2H3
InChIKeyANTLABVAIFUTGQ-UHFFFAOYSA-N
XLogP4.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.90
LogP ≤ 54.84
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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Related Compounds

N-[[2-[(2-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841272
N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114363886
1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114363616
N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841447
N-[[2-(methoxymethyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82432837
N-[[2-[(dimethylamino)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82432874
N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82428633
N-[[4-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 114366259
N-[[2-[2-(diethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82433104
N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82431325
N-[[2-[(2-methylphenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368742
N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 55039546

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114363967) is N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(Cc2ccccc2Cl)nc1CCC.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is ANTLABVAIFUTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-3-7-15-16(12-19-10-4-2)21-17(20-15)11-13-8-5-6-9-14(13)18/h5-6,8-9,19H,3-4,7,10-12H2,1-2H3.
What are the key properties of N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 322.90 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114363967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).