3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide

C20H19N3O5S — CID 54773773

IUPAC3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1OC
InChIInChI=1S/C20H19N3O5S/c1-27-17-8-5-14(11-18(17)28-2)20(24)21-10-9-19-22-16(12-29-19)13-3-6-15(7-4-13)23(25)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
InChIKeyPUUCUVWGQFAUSN-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.71
Rot. Bonds8

About 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide

3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide (PubChem CID 54773773) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
PubChem CID54773773
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1OC
InChIInChI=1S/C20H19N3O5S/c1-27-17-8-5-14(11-18(17)28-2)20(24)21-10-9-19-22-16(12-29-19)13-3-6-15(7-4-13)23(25)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
InChIKeyPUUCUVWGQFAUSN-UHFFFAOYSA-N
XLogP3.71
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3,4-dimethoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 71691502
1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea
CID 47076384
N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-4-methoxybenzamide
CID 1497766
N-[2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl]-2,6-dimethoxybenzamide
CID 110393552
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 108725343
N-[2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 110393578
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893
3,4-dimethoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110739313
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3,4-dimethoxybenzamide
CID 7216582
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
4-fluoro-N-[2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 110393547

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide (CID 54773773) is 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide is COc1ccc(C(=O)NCCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide?
The InChIKey is PUUCUVWGQFAUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-27-17-8-5-14(11-18(17)28-2)20(24)21-10-9-19-22-16(12-29-19)13-3-6-15(7-4-13)23(25)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,24).
What are the key properties of 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide?
3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide has a molecular weight of 413.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 54773773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).