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

C15H13N5O2S — CID 133380091

IUPAC3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C15H13N5O2S/c1-10-7-12(20(21)22)8-16-14(10)17-9-13-18-19-15(23-13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)
InChIKeyYPYSISUHOYHJGO-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.43
Rot. Bonds5

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

3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine (PubChem CID 133380091) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
PubChem CID133380091
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C15H13N5O2S/c1-10-7-12(20(21)22)8-16-14(10)17-9-13-18-19-15(23-13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)
InChIKeyYPYSISUHOYHJGO-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

N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133379919
2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 133379838
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide
CID 133379886
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 55081127
6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine
CID 133379936
3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine
CID 133296922
N-(furan-3-ylmethyl)-3-methyl-5-nitropyridin-2-amine
CID 113234160
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 133474672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine?
The IUPAC name of 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine (CID 133380091) is 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine?
The canonical SMILES for 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCc1nnc(-c2ccccc2)s1.
What is the InChIKey of 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine?
The InChIKey is YPYSISUHOYHJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-10-7-12(20(21)22)8-16-14(10)17-9-13-18-19-15(23-13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine?
3-methyl-5-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 3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 133380091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).