N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C24H29N3O3S — CID 55360894

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCN(C)c1ccc(CN(CC2CCCO2)C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C24H29N3O3S/c1-26(2)19-8-5-17(6-9-19)15-27(16-20-4-3-12-30-20)24(29)18-7-10-22-21(14-18)25-23(28)11-13-31-22/h5-10,14,20H,3-4,11-13,15-16H2,1-2H3,(H,25,28)
InChIKeyISAJNZWPYPREHH-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.01
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 55360894) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID55360894
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCN(C)c1ccc(CN(CC2CCCO2)C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C24H29N3O3S/c1-26(2)19-8-5-17(6-9-19)15-27(16-20-4-3-12-30-20)24(29)18-7-10-22-21(14-18)25-23(28)11-13-31-22/h5-10,14,20H,3-4,11-13,15-16H2,1-2H3,(H,25,28)
InChIKeyISAJNZWPYPREHH-UHFFFAOYSA-N
XLogP4.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56511302
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775
3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 9120104
N-[[4-(dimethylamino)phenyl]methyl]-3-(oxolan-2-ylmethoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 78840852
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propoxybenzamide
CID 40639547
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 51177762
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 95283628
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
N-[[4-(dimethylamino)phenyl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 19118894
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 55360752
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24678773

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 55360894) is N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is CN(C)c1ccc(CN(CC2CCCO2)C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is ISAJNZWPYPREHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-26(2)19-8-5-17(6-9-19)15-27(16-20-4-3-12-30-20)24(29)18-7-10-22-21(14-18)25-23(28)11-13-31-22/h5-10,14,20H,3-4,11-13,15-16H2,1-2H3,(H,25,28).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 55360894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).