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

C24H23N7O3S — CID 168951902

IUPAC5-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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2cc(NCc3ccco3)ncc21
InChIInChI=1S/C24H23N7O3S/c1-31-18-13-26-20(25-12-16-8-5-9-34-16)11-19(18)35-14-17(24(31)33)27-23(32)22-28-21(29-30-22)10-15-6-3-2-4-7-15/h2-9,11,13,17H,10,12,14H2,1H3,(H,25,26)(H,27,32)(H,28,29,30)/t17-/m0/s1
InChIKeyHKIISWPHCSXYRF-KRWDZBQOSA-N
MW489.56 g/mol
LogP2.86
Rot. Bonds7

About 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

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 (PubChem CID 168951902) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID168951902
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name5-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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2cc(NCc3ccco3)ncc21
InChIInChI=1S/C24H23N7O3S/c1-31-18-13-26-20(25-12-16-8-5-9-34-16)11-19(18)35-14-17(24(31)33)27-23(32)22-28-21(29-30-22)10-15-6-3-2-4-7-15/h2-9,11,13,17H,10,12,14H2,1H3,(H,25,26)(H,27,32)(H,28,29,30)/t17-/m0/s1
InChIKeyHKIISWPHCSXYRF-KRWDZBQOSA-N
XLogP2.86
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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)-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-[(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-[(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-[(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
5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226050
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130340606
5-benzyl-N-[(3S)-7-(3-hydroxypropyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225875
5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299404

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2cc(NCc3ccco3)ncc21.
What is the InChIKey of 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?
The InChIKey is HKIISWPHCSXYRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-31-18-13-26-20(25-12-16-8-5-9-34-16)11-19(18)35-14-17(24(31)33)27-23(32)22-28-21(29-30-22)10-15-6-3-2-4-7-15/h2-9,11,13,17H,10,12,14H2,1H3,(H,25,26)(H,27,32)(H,28,29,30)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.56 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168951902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).