3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide

C28H36N4O4S — CID 4177508

IUPAC3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCC1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C28H36N4O4S/c1-28(27(34)29-22-7-9-23(10-8-22)31-15-19-36-20-16-31)21-37-25-6-3-2-5-24(25)26(33)32(28)12-4-11-30-13-17-35-18-14-30/h2-3,5-10H,4,11-21H2,1H3,(H,29,34)
InChIKeyXYALUVKIGFLNCY-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.19
Rot. Bonds7

About 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide

3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (PubChem CID 4177508) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
PubChem CID4177508
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Name3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCC1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C28H36N4O4S/c1-28(27(34)29-22-7-9-23(10-8-22)31-15-19-36-20-16-31)21-37-25-6-3-2-5-24(25)26(33)32(28)12-4-11-30-13-17-35-18-14-30/h2-3,5-10H,4,11-21H2,1H3,(H,29,34)
InChIKeyXYALUVKIGFLNCY-UHFFFAOYSA-N
XLogP3.19
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 121238218
(2R)-1-[(4-chlorophenyl)methyl]-2-methyl-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 92918138
(2-anilino-2-oxoethyl)-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592839
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
ethyl N-[4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]carbamate
CID 110292016
1-[5-(furan-2-yl)-1,2-oxazol-3-yl]-N-(4-morpholin-4-ylphenyl)cyclopropane-1-carboxamide
CID 90503022
N-[4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 16612015
1-methyl-N-(4-morpholin-4-ylphenyl)-4-(2-oxo-4-phenylazetidin-1-yl)piperidine-4-carboxamide
CID 43822181
3-methyl-N-(4-morpholin-4-ylphenyl)but-2-enamide
CID 731852
N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605927
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
2-methyl-N-(4-morpholin-4-ylphenyl)-2-(2-oxoazetidin-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The IUPAC name of 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (CID 4177508) is 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.
What is the SMILES notation for 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The canonical SMILES for 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is CC1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1CCCN1CCOCC1.
What is the InChIKey of 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The InChIKey is XYALUVKIGFLNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-28(27(34)29-22-7-9-23(10-8-22)31-15-19-36-20-16-31)21-37-25-6-3-2-5-24(25)26(33)32(28)12-4-11-30-13-17-35-18-14-30/h2-3,5-10H,4,11-21H2,1H3,(H,29,34).
What are the key properties of 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-morpholin-4-ylphenyl)-4-(3-morpholin-4-ylpropyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is sourced from PubChem (CID 4177508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).