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

C22H26N2O2S — CID 42940566

IUPAC2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide
SMILESCC1CCN(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)c2ccccc2S1
InChIInChI=1S/C22H26N2O2S/c1-15-12-13-24(18-10-5-6-11-19(18)27-15)20(25)16-8-7-9-17(14-16)23-21(26)22(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,23,26)
InChIKeyVULOIAKYLSROSU-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.20
Rot. Bonds2

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

2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide (PubChem CID 42940566) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide
PubChem CID42940566
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide
SMILESCC1CCN(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)c2ccccc2S1
InChIInChI=1S/C22H26N2O2S/c1-15-12-13-24(18-10-5-6-11-19(18)27-15)20(25)16-8-7-9-17(14-16)23-21(26)22(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,23,26)
InChIKeyVULOIAKYLSROSU-UHFFFAOYSA-N
XLogP5.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide with MolForge

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Related Compounds

2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51183128
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 8821003
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 16531091
N-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-2,2-dimethylpropanamide
CID 110884052
(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 51855686
N-[3-(4-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]acetamide
CID 110746231
N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide
CID 24541520
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 24541524
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
2,2-dimethyl-N-[3-(2-methylmorpholine-4-carbonyl)phenyl]propanamide
CID 110352930
2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
CID 31920606

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide (CID 42940566) is 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide is CC1CCN(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)c2ccccc2S1.
What is the InChIKey of 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide?
The InChIKey is VULOIAKYLSROSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-15-12-13-24(18-10-5-6-11-19(18)27-15)20(25)16-8-7-9-17(14-16)23-21(26)22(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,23,26).
What are the key properties of 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide?
2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide has a molecular weight of 382.53 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide is sourced from PubChem (CID 42940566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).