5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C28H29N3O3S — CID 4062530

IUPAC5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1
InChIInChI=1S/C28H29N3O3S/c1-20-6-8-21(9-7-20)19-31-24-18-22(27(32)29-12-13-30-14-16-34-17-15-30)10-11-26(24)35-25-5-3-2-4-23(25)28(31)33/h2-11,18H,12-17,19H2,1H3,(H,29,32)
InChIKeyAOAPLDDLTWXYIJ-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.37
Rot. Bonds6

About 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4062530) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4062530
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1
InChIInChI=1S/C28H29N3O3S/c1-20-6-8-21(9-7-20)19-31-24-18-22(27(32)29-12-13-30-14-16-34-17-15-30)10-11-26(24)35-25-5-3-2-4-23(25)28(31)33/h2-11,18H,12-17,19H2,1H3,(H,29,32)
InChIKeyAOAPLDDLTWXYIJ-UHFFFAOYSA-N
XLogP4.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

PfG6PDH inhibitor ML304
CID 56639562
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10-ethyl-N-(4-methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007816
10-ethyl-N~8~-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007820
5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861041
5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57377245
N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57377247
N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383399
N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383400
(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383401
N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383406
5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383412

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4062530) is 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is AOAPLDDLTWXYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-20-6-8-21(9-7-20)19-31-24-18-22(27(32)29-12-13-30-14-16-34-17-15-30)10-11-26(24)35-25-5-3-2-4-23(25)28(31)33/h2-11,18H,12-17,19H2,1H3,(H,29,32).
What are the key properties of 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4062530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).