N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine

C16H15N3O2S2 — CID 77326965

IUPACN-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
SMILESCNC(Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
InChIInChI=1S/C16H15N3O2S2/c1-17-13(9-11-4-6-12(7-5-11)19(20)21)14-10-23-16(18-14)15-3-2-8-22-15/h2-8,10,13,17H,9H2,1H3
InChIKeyRZIITMSIHUFART-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.28
Rot. Bonds6

About N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine

N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine (PubChem CID 77326965) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
PubChem CID77326965
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC NameN-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
SMILESCNC(Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
InChIInChI=1S/C16H15N3O2S2/c1-17-13(9-11-4-6-12(7-5-11)19(20)21)14-10-23-16(18-14)15-3-2-8-22-15/h2-8,10,13,17H,9H2,1H3
InChIKeyRZIITMSIHUFART-UHFFFAOYSA-N
XLogP4.28
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide
CID 159207662
methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate
CID 163570960
methane;methyl N-[(2R)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 158802663
[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate
CID 175528630
methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 157203434
ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 160862315
tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
CID 167533546
tert-butyl N-[1-[[2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 76653712
(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
CID 118371345
2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide
CID 175528662
N-(4-nitrophenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 43032437
N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
CID 64544498

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine (CID 77326965) is N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine is CNC(Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.
What is the InChIKey of N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is RZIITMSIHUFART-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-17-13(9-11-4-6-12(7-5-11)19(20)21)14-10-23-16(18-14)15-3-2-8-22-15/h2-8,10,13,17H,9H2,1H3.
What are the key properties of N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine?
N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 345.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 77326965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).