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

C14H17N3O2S — CID 62545156

IUPACN-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C14H17N3O2S/c1-3-7-15-9-13-16-14(10(2)20-13)11-5-4-6-12(8-11)17(18)19/h4-6,8,15H,3,7,9H2,1-2H3
InChIKeyJRWXEEKCPGQADL-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.53
Rot. Bonds6

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

N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 62545156) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID62545156
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C14H17N3O2S/c1-3-7-15-9-13-16-14(10(2)20-13)11-5-4-6-12(8-11)17(18)19/h4-6,8,15H,3,7,9H2,1-2H3
InChIKeyJRWXEEKCPGQADL-UHFFFAOYSA-N
XLogP3.53
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543721
1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 61336848
N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 82540215
5-iodo-6-methyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 66305532
5,6-dimethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192565
6-ethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192344
2-acetamido-2-methyl-N-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 167821634
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2,3-dimethyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878467
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 62545156) is N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is JRWXEEKCPGQADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-7-15-9-13-16-14(10(2)20-13)11-5-4-6-12(8-11)17(18)19/h4-6,8,15H,3,7,9H2,1-2H3.
What are the key properties of N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 291.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62545156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).