1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide

C20H19N5O5S — CID 39038270

IUPAC1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCC(=O)N(c1nc(Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cs1)c1ccc(C)cc1C
InChIInChI=1S/C20H19N5O5S/c1-11-4-5-17(12(2)6-11)24(13(3)26)20-22-14(10-31-20)8-23-9-15(25(29)30)7-16(18(21)27)19(23)28/h4-7,9-10H,8H2,1-3H3,(H2,21,27)
InChIKeyMWKAWCUVXNTBNS-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.66
Rot. Bonds6

About 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide

1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide (PubChem CID 39038270) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
PubChem CID39038270
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC Name1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCC(=O)N(c1nc(Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cs1)c1ccc(C)cc1C
InChIInChI=1S/C20H19N5O5S/c1-11-4-5-17(12(2)6-11)24(13(3)26)20-22-14(10-31-20)8-23-9-15(25(29)30)7-16(18(21)27)19(23)28/h4-7,9-10H,8H2,1-3H3,(H2,21,27)
InChIKeyMWKAWCUVXNTBNS-UHFFFAOYSA-N
XLogP2.66
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide (CID 39038270) is 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide is CC(=O)N(c1nc(Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cs1)c1ccc(C)cc1C.
What is the InChIKey of 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide?
The InChIKey is MWKAWCUVXNTBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-11-4-5-17(12(2)6-11)24(13(3)26)20-22-14(10-31-20)8-23-9-15(25(29)30)7-16(18(21)27)19(23)28/h4-7,9-10H,8H2,1-3H3,(H2,21,27).
What are the key properties of 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide?
1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 39038270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).