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

C24H25N5O2S — CID 160561524

IUPAC1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,5]benzothiazepin-3-yl]imidazole-4-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)cn2)CSc2cc3c(cc21)C=NC3
InChIInChI=1S/C23H21N5O2S.CH4/c1-27-20-7-16-9-24-10-17(16)8-21(20)31-13-19(23(27)30)26-22(29)18-12-28(14-25-18)11-15-5-3-2-4-6-15;/h2-9,12,14,19H,10-11,13H2,1H3,(H,26,29);1H4/t19-;/m0./s1
InChIKeyQZJKHEWKYKUINI-FYZYNONXSA-N
MW447.56 g/mol
LogP3.37
Rot. Bonds4

About 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

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 (PubChem CID 160561524) 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-pyrrolo[3,4-h][1,5]benzothiazepin-3-yl]imidazole-4-carboxamide;methane.

Molecular Properties

Compound Name1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,5]benzothiazepin-3-yl]imidazole-4-carboxamide;methane
PubChem CID160561524
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,5]benzothiazepin-3-yl]imidazole-4-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)cn2)CSc2cc3c(cc21)C=NC3
InChIInChI=1S/C23H21N5O2S.CH4/c1-27-20-7-16-9-24-10-17(16)8-21(20)31-13-19(23(27)30)26-22(29)18-12-28(14-25-18)11-15-5-3-2-4-6-15;/h2-9,12,14,19H,10-11,13H2,1H3,(H,26,29);1H4/t19-;/m0./s1
InChIKeyQZJKHEWKYKUINI-FYZYNONXSA-N
XLogP3.37
TPSA79.59 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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)cn2)CSc2cc3c(cc21)C=NC3.
What is the InChIKey of 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?
The InChIKey is QZJKHEWKYKUINI-FYZYNONXSA-N. The full InChI is InChI=1S/C23H21N5O2S.CH4/c1-27-20-7-16-9-24-10-17(16)8-21(20)31-13-19(23(27)30)26-22(29)18-12-28(14-25-18)11-15-5-3-2-4-6-15;/h2-9,12,14,19H,10-11,13H2,1H3,(H,26,29);1H4/t19-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 447.56 g/mol, XLogP of 3.37, 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-pyrrolo[3,4-h][1,5]benzothiazepin-3-yl]imidazole-4-carboxamide;methane is sourced from PubChem (CID 160561524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).