N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C18H15N3O4S2 — CID 20927782

IUPACN-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)Nc3cccc(-c4ccno4)c3)cc2N1
InChIInChI=1S/C18H15N3O4S2/c22-18-7-9-26-17-5-4-14(11-15(17)20-18)27(23,24)21-13-3-1-2-12(10-13)16-6-8-19-25-16/h1-6,8,10-11,21H,7,9H2,(H,20,22)
InChIKeyMZDYFDPVDXEPEJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.58
Rot. Bonds4

About N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20927782) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20927782
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC NameN-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)Nc3cccc(-c4ccno4)c3)cc2N1
InChIInChI=1S/C18H15N3O4S2/c22-18-7-9-26-17-5-4-14(11-15(17)20-18)27(23,24)21-13-3-1-2-12(10-13)16-6-8-19-25-16/h1-6,8,10-11,21H,7,9H2,(H,20,22)
InChIKeyMZDYFDPVDXEPEJ-UHFFFAOYSA-N
XLogP3.58
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide 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

N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927733
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 51044110
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
2-methyl-N-[4-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935284
N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
CID 45494168
N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 46335625
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927737
N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759476
4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927795
N-[3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonylamino]phenyl]acetamide
CID 45491872
7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 46335628
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927745

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20927782) is N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is O=C1CCSc2ccc(S(=O)(=O)Nc3cccc(-c4ccno4)c3)cc2N1.
What is the InChIKey of N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is MZDYFDPVDXEPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c22-18-7-9-26-17-5-4-14(11-15(17)20-18)27(23,24)21-13-3-1-2-12(10-13)16-6-8-19-25-16/h1-6,8,10-11,21H,7,9H2,(H,20,22).
What are the key properties of N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 401.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20927782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).