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

C25H23N3O2S — CID 158534677

IUPAC2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=CN=C(Cc3ccccc3)C2)CSc2cc3c(cc21)C=CC3
InChIInChI=1S/C25H23N3O2S/c1-28-22-12-17-8-5-9-18(17)13-23(22)31-15-21(25(28)30)27-24(29)19-11-20(26-14-19)10-16-6-3-2-4-7-16/h2-8,12-14,21H,9-11,15H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyHNUIIVWLOKITMU-NRFANRHFSA-N
MW429.55 g/mol
LogP3.78
Rot. Bonds4

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

2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide (PubChem CID 158534677) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide
PubChem CID158534677
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=CN=C(Cc3ccccc3)C2)CSc2cc3c(cc21)C=CC3
InChIInChI=1S/C25H23N3O2S/c1-28-22-12-17-8-5-9-18(17)13-23(22)31-15-21(25(28)30)27-24(29)19-11-20(26-14-19)10-16-6-3-2-4-7-16/h2-8,12-14,21H,9-11,15H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyHNUIIVWLOKITMU-NRFANRHFSA-N
XLogP3.78
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane
CID 159417985
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
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
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
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 138742010
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)-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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide?
The IUPAC name of 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) is 2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide is CN1C(=O)[C@@H](NC(=O)C2=CN=C(Cc3ccccc3)C2)CSc2cc3c(cc21)C=CC3.
What is the InChIKey of 2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide?
The InChIKey is HNUIIVWLOKITMU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-28-22-12-17-8-5-9-18(17)13-23(22)31-15-21(25(28)30)27-24(29)19-11-20(26-14-19)10-16-6-3-2-4-7-16/h2-8,12-14,21H,9-11,15H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of 2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide?
2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide is sourced from PubChem (CID 158534677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).