1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane

C24H25N5O2S — CID 159417985

IUPAC1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)CSc2cc3c(cc21)C=CC3
InChIInChI=1S/C23H21N5O2S.CH4/c1-27-20-10-16-8-5-9-17(16)11-21(20)31-14-19(23(27)30)24-22(29)18-13-28(26-25-18)12-15-6-3-2-4-7-15;/h2-8,10-11,13,19H,9,12,14H2,1H3,(H,24,29);1H4/t19-;/m0./s1
InChIKeyLPKDLWUNMRCVEW-FYZYNONXSA-N
MW447.56 g/mol
LogP3.40
Rot. Bonds4

About 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane

1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane (PubChem CID 159417985) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane.

Molecular Properties

Compound Name1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane
PubChem CID159417985
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)CSc2cc3c(cc21)C=CC3
InChIInChI=1S/C23H21N5O2S.CH4/c1-27-20-10-16-8-5-9-17(16)11-21(20)31-14-19(23(27)30)24-22(29)18-13-28(26-25-18)12-15-6-3-2-4-7-15;/h2-8,10-11,13,19H,9,12,14H2,1H3,(H,24,29);1H4/t19-;/m0./s1
InChIKeyLPKDLWUNMRCVEW-FYZYNONXSA-N
XLogP3.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane with MolForge

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Related Compounds

1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane
CID 159061684
2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide
CID 158534677
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
1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,5]benzothiazepin-3-yl]imidazole-4-carboxamide;methane
CID 160561524
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 118557524
1-benzyl-N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]triazole-4-carboxamide
CID 158091336
1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide
CID 134201668
1-benzyl-N-[(3R)-5-methyl-4-oxo-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952003
1-benzyl-N-[(3R)-8-(3,3-dimethyl-2-oxoazetidin-1-yl)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952080
2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
CID 168952302
1-benzyl-N-[(3R)-8-[cyclopentyl(methyl)amino]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951838
1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide
CID 130314162

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane?
The IUPAC name of 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane (CID 159417985) is 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane.
What is the SMILES notation for 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane?
The canonical SMILES for 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane is C.CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)CSc2cc3c(cc21)C=CC3.
What is the InChIKey of 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane?
The InChIKey is LPKDLWUNMRCVEW-FYZYNONXSA-N. The full InChI is InChI=1S/C23H21N5O2S.CH4/c1-27-20-10-16-8-5-9-17(16)11-21(20)31-14-19(23(27)30)24-22(29)18-13-28(26-25-18)12-15-6-3-2-4-7-15;/h2-8,10-11,13,19H,9,12,14H2,1H3,(H,24,29);1H4/t19-;/m0./s1.
What are the key properties of 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane?
1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane has a molecular weight of 447.56 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane is sourced from PubChem (CID 159417985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).