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

C21H23N3O2S — CID 5270988

IUPACN-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine
SMILESCCCN(C)Cc1ccc(-c2csc(-c3ccc(C)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-11-23(3)13-16-6-9-17(10-7-16)19-14-27-21(22-19)18-8-5-15(2)20(12-18)24(25)26/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyWEZPSICTNLIUHC-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.54
Rot. Bonds7

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

N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine (PubChem CID 5270988) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine
PubChem CID5270988
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine
SMILESCCCN(C)Cc1ccc(-c2csc(-c3ccc(C)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-11-23(3)13-16-6-9-17(10-7-16)19-14-27-21(22-19)18-8-5-15(2)20(12-18)24(25)26/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyWEZPSICTNLIUHC-UHFFFAOYSA-N
XLogP5.54
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine (CID 5270988) is N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine is CCCN(C)Cc1ccc(-c2csc(-c3ccc(C)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine?
The InChIKey is WEZPSICTNLIUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-11-23(3)13-16-6-9-17(10-7-16)19-14-27-21(22-19)18-8-5-15(2)20(12-18)24(25)26/h5-10,12,14H,4,11,13H2,1-3H3.
What are the key properties of N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine?
N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine has a molecular weight of 381.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-[2-(4-methyl-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 5270988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).