4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine

C17H16N4O2S — CID 133329195

IUPAC4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1cc(NCc2sc(-c3ccccc3)nc2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O2S/c1-11-8-16(18-9-14(11)21(22)23)19-10-15-12(2)20-17(24-15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyQLZYVBAKCRCQKK-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.34
Rot. Bonds5

About 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine

4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 133329195) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
PubChem CID133329195
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1cc(NCc2sc(-c3ccccc3)nc2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O2S/c1-11-8-16(18-9-14(11)21(22)23)19-10-15-12(2)20-17(24-15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyQLZYVBAKCRCQKK-UHFFFAOYSA-N
XLogP4.34
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.34
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-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
CID 79176589
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
CID 121121781
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133287037
2-chloro-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-4-amine
CID 118733449
4-methyl-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-2-amine
CID 103952381
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
CID 133287029
N-[(3-ethyl-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 82739931
N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339278
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine (CID 133329195) is 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine is Cc1cc(NCc2sc(-c3ccccc3)nc2C)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is QLZYVBAKCRCQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-8-16(18-9-14(11)21(22)23)19-10-15-12(2)20-17(24-15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine?
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 340.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133329195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).