3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide

C12H14N4O2S — CID 143802182

IUPAC3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C=O)n(C)c2)SCC(N)=N1
InChIInChI=1S/C12H14N4O2S/c1-7-11(19-6-10(13)14-7)12(18)15-8-3-9(5-17)16(2)4-8/h3-5H,6H2,1-2H3,(H2,13,14)(H,15,18)
InChIKeyBHCSGGYTVQYXQB-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.11
Rot. Bonds3

About 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide

3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide (PubChem CID 143802182) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound Name3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide
PubChem CID143802182
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C=O)n(C)c2)SCC(N)=N1
InChIInChI=1S/C12H14N4O2S/c1-7-11(19-6-10(13)14-7)12(18)15-8-3-9(5-17)16(2)4-8/h3-5H,6H2,1-2H3,(H2,13,14)(H,15,18)
InChIKeyBHCSGGYTVQYXQB-UHFFFAOYSA-N
XLogP1.11
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(5-formyl-1-methylpyrrol-3-yl)-1,5-dimethylpyrrole-2-carboxamide
CID 143099078
5-N-(1,5-dimethylpyrrol-3-yl)-2-N-(5-formyl-1-methylpyrrol-3-yl)-1-methylpyrrole-2,5-dicarboxamide
CID 143099090
ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde
CID 143423616
4-[[4-(carboxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 71195870
N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol
CID 142617315
4-amino-N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 69176970
4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde
CID 84650848
4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine
CID 144780085
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
4-(5-formamido-4-formyl-2-methoxyphenoxy)-N-(5-formyl-1-methylpyrrol-3-yl)butanamide
CID 178056548
N-(5-carbamoyl-1-methylpyrrol-3-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 86780399
5-amino-2-bromo-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
CID 62816464

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide?
The IUPAC name of 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide (CID 143802182) is 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide.
What is the SMILES notation for 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide?
The canonical SMILES for 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide is CC1=C(C(=O)Nc2cc(C=O)n(C)c2)SCC(N)=N1.
What is the InChIKey of 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide?
The InChIKey is BHCSGGYTVQYXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7-11(19-6-10(13)14-7)12(18)15-8-3-9(5-17)16(2)4-8/h3-5H,6H2,1-2H3,(H2,13,14)(H,15,18).
What are the key properties of 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide?
3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide has a molecular weight of 278.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-formyl-1-methylpyrrol-3-yl)-5-methyl-2H-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 143802182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).