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

C22H25N3O3S — CID 56511302

IUPACN-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C22H25N3O3S/c1-4-25(14-15-5-7-16(8-6-15)21(27)24(2)3)22(28)17-9-10-19-18(13-17)23-20(26)11-12-29-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyPXIMXVHOQMKTNE-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.48
Rot. Bonds5

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

N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 56511302) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID56511302
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C22H25N3O3S/c1-4-25(14-15-5-7-16(8-6-15)21(27)24(2)3)22(28)17-9-10-19-18(13-17)23-20(26)11-12-29-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyPXIMXVHOQMKTNE-UHFFFAOYSA-N
XLogP3.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide with MolForge

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Related Compounds

N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 55360894
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 60537875
N,N-diethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 20967217
N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 53497874
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 31151011
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848699
N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 120884934
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848701
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120884933

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 56511302) is N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is PXIMXVHOQMKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-25(14-15-5-7-16(8-6-15)21(27)24(2)3)22(28)17-9-10-19-18(13-17)23-20(26)11-12-29-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,26).
What are the key properties of N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 56511302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).