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

C21H23N7O2S — CID 168952424

IUPAC5-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
SMILESCN(C)c1cc2c(cn1)SC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C21H23N7O2S/c1-27(2)18-10-15-16(11-22-18)31-12-14(21(30)28(15)3)23-20(29)19-24-17(25-26-19)9-13-7-5-4-6-8-13/h4-8,10-11,14H,9,12H2,1-3H3,(H,23,29)(H,24,25,26)/t14-/m0/s1
InChIKeyORTVLTYLERUFFB-AWEZNQCLSA-N
MW437.53 g/mol
LogP1.72
Rot. Bonds5

About 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

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 (PubChem CID 168952424) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID168952424
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name5-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
SMILESCN(C)c1cc2c(cn1)SC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C21H23N7O2S/c1-27(2)18-10-15-16(11-22-18)31-12-14(21(30)28(15)3)23-20(29)19-24-17(25-26-19)9-13-7-5-4-6-8-13/h4-8,10-11,14H,9,12H2,1-3H3,(H,23,29)(H,24,25,26)/t14-/m0/s1
InChIKeyORTVLTYLERUFFB-AWEZNQCLSA-N
XLogP1.72
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)-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)-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-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-(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-[(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)-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
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-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 118557479
5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155678118
5-benzyl-N-[(3S)-5-methyl-7-[3-(methylamino)prop-1-ynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166874254

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1cc2c(cn1)SC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is ORTVLTYLERUFFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-27(2)18-10-15-16(11-22-18)31-12-14(21(30)28(15)3)23-20(29)19-24-17(25-26-19)9-13-7-5-4-6-8-13/h4-8,10-11,14H,9,12H2,1-3H3,(H,23,29)(H,24,25,26)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.53 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168952424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).