3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide

C18H16N4O3S — CID 7163672

IUPAC3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NCCc2csc(-c3cccnc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O3S/c1-12-9-13(4-5-16(12)22(24)25)17(23)20-8-6-15-11-26-18(21-15)14-3-2-7-19-10-14/h2-5,7,9-11H,6,8H2,1H3,(H,20,23)
InChIKeyYOOPLPZXVOTALA-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.39
Rot. Bonds6

About 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide

3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide (PubChem CID 7163672) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide
PubChem CID7163672
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NCCc2csc(-c3cccnc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O3S/c1-12-9-13(4-5-16(12)22(24)25)17(23)20-8-6-15-11-26-18(21-15)14-3-2-7-19-10-14/h2-5,7,9-11H,6,8H2,1H3,(H,20,23)
InChIKeyYOOPLPZXVOTALA-UHFFFAOYSA-N
XLogP3.39
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.39
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

4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749012
N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-3-pyrrol-1-ylbenzamide
CID 110305177
6-amino-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyridine-3-carboxamide
CID 91765071
3,4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287435
6-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1H-pyridine-3-carboxamide
CID 110624969
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-nitrobenzamide
CID 35341875
N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 70720614
4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7518536
4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]furan-2-carboxamide
CID 5310118
2-(4-methylphenoxy)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 110285011
2-(4-methoxyphenyl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 7119160

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide (CID 7163672) is 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide is Cc1cc(C(=O)NCCc2csc(-c3cccnc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The InChIKey is YOOPLPZXVOTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-9-13(4-5-16(12)22(24)25)17(23)20-8-6-15-11-26-18(21-15)14-3-2-7-19-10-14/h2-5,7,9-11H,6,8H2,1H3,(H,20,23).
What are the key properties of 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide?
3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide has a molecular weight of 368.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 7163672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).