4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one

C13H21N3O3S2 — CID 81199247

IUPAC4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C13H21N3O3S2/c1-9-12(20-13(17)14-9)21(18,19)16-7-5-11-10(8-16)4-3-6-15(11)2/h10-11H,3-8H2,1-2H3,(H,14,17)
InChIKeyZFXQTGNZMCDTIE-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.85
Rot. Bonds2

About 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one

4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one (PubChem CID 81199247) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one
PubChem CID81199247
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C13H21N3O3S2/c1-9-12(20-13(17)14-9)21(18,19)16-7-5-11-10(8-16)4-3-6-15(11)2/h10-11H,3-8H2,1-2H3,(H,14,17)
InChIKeyZFXQTGNZMCDTIE-UHFFFAOYSA-N
XLogP0.85
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one (CID 81199247) is 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one is Cc1[nH]c(=O)sc1S(=O)(=O)N1CCC2C(CCCN2C)C1.
What is the InChIKey of 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one?
The InChIKey is ZFXQTGNZMCDTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-9-12(20-13(17)14-9)21(18,19)16-7-5-11-10(8-16)4-3-6-15(11)2/h10-11H,3-8H2,1-2H3,(H,14,17).
What are the key properties of 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one?
4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one has a molecular weight of 331.46 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 81199247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).