7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C17H19N5O3S2 — CID 46335628

IUPAC7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2N1
InChIInChI=1S/C17H19N5O3S2/c23-16-4-11-26-15-3-2-13(12-14(15)20-16)27(24,25)22-9-7-21(8-10-22)17-18-5-1-6-19-17/h1-3,5-6,12H,4,7-11H2,(H,20,23)
InChIKeyWELPNFXILQGNTF-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.42
Rot. Bonds3

About 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 46335628) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID46335628
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC Name7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2N1
InChIInChI=1S/C17H19N5O3S2/c23-16-4-11-26-15-3-2-13(12-14(15)20-16)27(24,25)22-9-7-21(8-10-22)17-18-5-1-6-19-17/h1-3,5-6,12H,4,7-11H2,(H,20,23)
InChIKeyWELPNFXILQGNTF-UHFFFAOYSA-N
XLogP1.42
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one 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

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927704
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine
CID 46283650
7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927771
7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927696
1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283565
3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one
CID 50759901
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341334
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 51044110
6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 22550072
N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927782

Frequently Asked Questions

What is the IUPAC name of 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 46335628) is 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CCSc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2N1.
What is the InChIKey of 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is WELPNFXILQGNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c23-16-4-11-26-15-3-2-13(12-14(15)20-16)27(24,25)22-9-7-21(8-10-22)17-18-5-1-6-19-17/h1-3,5-6,12H,4,7-11H2,(H,20,23).
What are the key properties of 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 405.51 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 46335628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).