1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one

C9H9N5O3S — CID 80608894

IUPAC1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one
SMILESCNc1nnc(Cn2cc([N+](=O)[O-])ccc2=O)s1
InChIInChI=1S/C9H9N5O3S/c1-10-9-12-11-7(18-9)5-13-4-6(14(16)17)2-3-8(13)15/h2-4H,5H2,1H3,(H,10,12)
InChIKeyUPZWKVVDLIXDDJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.70
Rot. Bonds4

About 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one

1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one (PubChem CID 80608894) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one
PubChem CID80608894
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one
SMILESCNc1nnc(Cn2cc([N+](=O)[O-])ccc2=O)s1
InChIInChI=1S/C9H9N5O3S/c1-10-9-12-11-7(18-9)5-13-4-6(14(16)17)2-3-8(13)15/h2-4H,5H2,1H3,(H,10,12)
InChIKeyUPZWKVVDLIXDDJ-UHFFFAOYSA-N
XLogP0.70
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.70
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

N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33275313
1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one
CID 79774260
3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 70685460
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-one
CID 27041288
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319879
5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one
CID 78789608
5-bromo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608564
4-[(5-nitro-2-oxo-1-pyridinyl)methyl]benzohydrazide
CID 63578818
5-iodo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607834
1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one
CID 79251125
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one
CID 80606832
3-(5-nitro-2-oxo-1-pyridinyl)propanal
CID 63040006

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one (CID 80608894) is 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one is CNc1nnc(Cn2cc([N+](=O)[O-])ccc2=O)s1.
What is the InChIKey of 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is UPZWKVVDLIXDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c1-10-9-12-11-7(18-9)5-13-4-6(14(16)17)2-3-8(13)15/h2-4H,5H2,1H3,(H,10,12).
What are the key properties of 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one?
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 267.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 80608894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).