5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane

C24H24N6O2S — CID 158241509

IUPAC5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2ccc3ncccc3c21
InChIInChI=1S/C23H20N6O2S.CH4/c1-29-20-15-8-5-11-24-16(15)9-10-18(20)32-13-17(23(29)31)25-22(30)21-26-19(27-28-21)12-14-6-3-2-4-7-14;/h2-11,17H,12-13H2,1H3,(H,25,30)(H,26,27,28);1H4/t17-;/m0./s1
InChIKeyGFPBZXSBRJDEJP-LMOVPXPDSA-N
MW460.56 g/mol
LogP3.45
Rot. Bonds4

About 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane

5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane (PubChem CID 158241509) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
PubChem CID158241509
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2ccc3ncccc3c21
InChIInChI=1S/C23H20N6O2S.CH4/c1-29-20-15-8-5-11-24-16(15)9-10-18(20)32-13-17(23(29)31)25-22(30)21-26-19(27-28-21)12-14-6-3-2-4-7-14;/h2-11,17H,12-13H2,1H3,(H,25,30)(H,26,27,28);1H4/t17-;/m0./s1
InChIKeyGFPBZXSBRJDEJP-LMOVPXPDSA-N
XLogP3.45
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-benzyl-N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146702426
5-benzyl-N-[(3R)-8-(dimethylamino)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168952424
5-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 157424635
5-benzyl-N-[(3R)-8-(cyclopentylamino)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951994
5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951859
5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951921
5-benzyl-N-[(3R)-8-(furan-2-ylmethylamino)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951902
5-benzyl-N-[(3S,5S)-1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317284
5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 167513788
5-benzyl-N-[(3R)-1-methyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164620672
5-benzyl-N-[(6R)-2,4-dimethyl-5-oxo-3,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]azepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 134255325
5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide
CID 162696685

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane?
The IUPAC name of 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane (CID 158241509) is 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane.
What is the SMILES notation for 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane?
The canonical SMILES for 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane is C.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2ccc3ncccc3c21.
What is the InChIKey of 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane?
The InChIKey is GFPBZXSBRJDEJP-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H20N6O2S.CH4/c1-29-20-15-8-5-11-24-16(15)9-10-18(20)32-13-17(23(29)31)25-22(30)21-26-19(27-28-21)12-14-6-3-2-4-7-14;/h2-11,17H,12-13H2,1H3,(H,25,30)(H,26,27,28);1H4/t17-;/m0./s1.
What are the key properties of 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane?
5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane has a molecular weight of 460.56 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane is sourced from PubChem (CID 158241509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).