(2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone

C14H14N4O3S — CID 75517416

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCc3ncc([N+](=O)[O-])cc3C2)s1
InChIInChI=1S/C14H14N4O3S/c1-8-13(22-9(2)16-8)14(19)17-4-3-12-10(7-17)5-11(6-15-12)18(20)21/h5-6H,3-4,7H2,1-2H3
InChIKeyXGFMTVUFUYMFPW-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.26
Rot. Bonds2

About (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone (PubChem CID 75517416) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
PubChem CID75517416
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCc3ncc([N+](=O)[O-])cc3C2)s1
InChIInChI=1S/C14H14N4O3S/c1-8-13(22-9(2)16-8)14(19)17-4-3-12-10(7-17)5-11(6-15-12)18(20)21/h5-6H,3-4,7H2,1-2H3
InChIKeyXGFMTVUFUYMFPW-UHFFFAOYSA-N
XLogP2.26
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
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

(2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 75401111
(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 75517412
(2-chloro-6-fluorophenyl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 84597542
[(2R)-1-cyclopropylpyrrolidin-2-yl]-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 100703517
methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate
CID 166383650
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
1-(3,5-dimethylpiperidin-1-yl)-2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 136521468
2-(1,2-benzoxazol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 75472817
3-(1H-indol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 75447451
2-methyl-6-nitro-[1,3]thiazolo[5,4-b]pyridine
CID 44613613
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 121017119
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343357

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone (CID 75517416) is (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone is Cc1nc(C)c(C(=O)N2CCc3ncc([N+](=O)[O-])cc3C2)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The InChIKey is XGFMTVUFUYMFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-8-13(22-9(2)16-8)14(19)17-4-3-12-10(7-17)5-11(6-15-12)18(20)21/h5-6H,3-4,7H2,1-2H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone has a molecular weight of 318.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 75517416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).