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

C20H21N3O2S — CID 5270983

IUPACN-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine
SMILESCCCN(C)Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C20H21N3O2S/c1-3-12-22(2)13-15-4-6-16(7-5-15)19-14-26-20(21-19)17-8-10-18(11-9-17)23(24)25/h4-11,14H,3,12-13H2,1-2H3
InChIKeyZGWUPVUCVCJIFV-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.23
Rot. Bonds7

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

N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine (PubChem CID 5270983) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine
PubChem CID5270983
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine
SMILESCCCN(C)Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C20H21N3O2S/c1-3-12-22(2)13-15-4-6-16(7-5-15)19-14-26-20(21-19)17-8-10-18(11-9-17)23(24)25/h4-11,14H,3,12-13H2,1-2H3
InChIKeyZGWUPVUCVCJIFV-UHFFFAOYSA-N
XLogP5.23
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.23
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-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine (CID 5270983) is N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine is CCCN(C)Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine?
The InChIKey is ZGWUPVUCVCJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-3-12-22(2)13-15-4-6-16(7-5-15)19-14-26-20(21-19)17-8-10-18(11-9-17)23(24)25/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine?
N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine has a molecular weight of 367.47 g/mol, XLogP of 5.23, 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-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 5270983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).