N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C17H25N3O2S — CID 51075834

IUPACN-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCC(C)C(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N(C)C
InChIInChI=1S/C17H25N3O2S/c1-11(2)14(20(3)4)10-18-17(22)12-5-6-15-13(9-12)19-16(21)7-8-23-15/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyDXCJUKASDUFRBO-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.44
Rot. Bonds5

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

N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 51075834) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID51075834
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCC(C)C(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N(C)C
InChIInChI=1S/C17H25N3O2S/c1-11(2)14(20(3)4)10-18-17(22)12-5-6-15-13(9-12)19-16(21)7-8-23-15/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyDXCJUKASDUFRBO-UHFFFAOYSA-N
XLogP2.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
N-[2-(dimethylamino)-2-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153640
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27740820
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848264

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 51075834) is N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is CC(C)C(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is DXCJUKASDUFRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11(2)14(20(3)4)10-18-17(22)12-5-6-15-13(9-12)19-16(21)7-8-23-15/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,18,22)(H,19,21).
What are the key properties of N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 51075834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).