N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide

C20H22N2O2S — CID 39095283

IUPACN-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C20H22N2O2S/c1-14(2)19(23)21-16-10-8-15(9-11-16)20(24)22-12-5-13-25-18-7-4-3-6-17(18)22/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,21,23)
InChIKeyJEOHZVYNNNJDHF-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.42
Rot. Bonds3

About N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide

N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide (PubChem CID 39095283) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide
PubChem CID39095283
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C20H22N2O2S/c1-14(2)19(23)21-16-10-8-15(9-11-16)20(24)22-12-5-13-25-18-7-4-3-6-17(18)22/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,21,23)
InChIKeyJEOHZVYNNNJDHF-UHFFFAOYSA-N
XLogP4.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]benzamide
CID 55555042
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51065210
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 26004710
[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 17476213
[4-(aminomethyl)phenyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61260592
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
CID 17480588
(2S)-2-amino-N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 119761273
(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide (CID 39095283) is N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C(=O)N2CCCSc3ccccc32)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide?
The InChIKey is JEOHZVYNNNJDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14(2)19(23)21-16-10-8-15(9-11-16)20(24)22-12-5-13-25-18-7-4-3-6-17(18)22/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,21,23).
What are the key properties of N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide?
N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide has a molecular weight of 354.48 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 39095283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).