4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide

C17H13N5O5S — CID 108749012

IUPAC4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCc2csc(-c3cccnc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O5S/c1-10-14(21(24)25)5-12(6-15(10)22(26)27)16(23)19-8-13-9-28-17(20-13)11-3-2-4-18-7-11/h2-7,9H,8H2,1H3,(H,19,23)
InChIKeyAJBOOHZREHNXPJ-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.26
Rot. Bonds6

About 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide

4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 108749012) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID108749012
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC Name4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCc2csc(-c3cccnc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O5S/c1-10-14(21(24)25)5-12(6-15(10)22(26)27)16(23)19-8-13-9-28-17(20-13)11-3-2-4-18-7-11/h2-7,9H,8H2,1H3,(H,19,23)
InChIKeyAJBOOHZREHNXPJ-UHFFFAOYSA-N
XLogP3.26
TPSA141.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7163672
2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749019
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 17164666
(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108748962
N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47290675
N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61280471
4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108771002
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
4-chloro-N-[2-oxo-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]ethyl]benzamide
CID 108770883
2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide
CID 108770898
2-(4-bromophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749094
2-(4-acetamidophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749070

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 108749012) is 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide is Cc1c([N+](=O)[O-])cc(C(=O)NCc2csc(-c3cccnc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is AJBOOHZREHNXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c1-10-14(21(24)25)5-12(6-15(10)22(26)27)16(23)19-8-13-9-28-17(20-13)11-3-2-4-18-7-11/h2-7,9H,8H2,1H3,(H,19,23).
What are the key properties of 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 399.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 108749012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).