4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine

C15H13N5O2S — CID 133379919

IUPAC4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
SMILESCc1ccnc(NCc2nnc(-c3ccccc3)s2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O2S/c1-10-7-8-16-14(13(10)20(21)22)17-9-12-18-19-15(23-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)
InChIKeySEFKRTCXUUCNOC-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.43
Rot. Bonds5

About 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine

4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine (PubChem CID 133379919) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
PubChem CID133379919
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
SMILESCc1ccnc(NCc2nnc(-c3ccccc3)s2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O2S/c1-10-7-8-16-14(13(10)20(21)22)17-9-12-18-19-15(23-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)
InChIKeySEFKRTCXUUCNOC-UHFFFAOYSA-N
XLogP3.43
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.43
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-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133380091
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine
CID 103704528
4-methyl-N-[(4-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903275
4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114956616
2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 133379838
4-methyl-3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78966269
4-methyl-3-nitro-N-pentylpyridin-2-amine
CID 57153384
2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 113440749
5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide
CID 133379886
6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine
CID 133379936
4-methyl-N-(3-methylbut-2-enyl)-3-nitropyridin-2-amine
CID 103525180
N-(4-methyl-3-nitro-2-pyridinyl)benzamide
CID 4120370

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine?
The IUPAC name of 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine (CID 133379919) is 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine is Cc1ccnc(NCc2nnc(-c3ccccc3)s2)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine?
The InChIKey is SEFKRTCXUUCNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-10-7-8-16-14(13(10)20(21)22)17-9-12-18-19-15(23-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine?
4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine has a molecular weight of 327.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 133379919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).