2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

C26H23N3O2S — CID 118758495

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESc1ccc(-n2cc(CN3CCC(c4ccc5c(c4)OCO5)Sc4ccccc43)cn2)cc1
InChIInChI=1S/C26H23N3O2S/c1-2-6-21(7-3-1)29-17-19(15-27-29)16-28-13-12-25(32-26-9-5-4-8-22(26)28)20-10-11-23-24(14-20)31-18-30-23/h1-11,14-15,17,25H,12-13,16,18H2
InChIKeyVBDDPQJHFXMUAT-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.84
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 118758495) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID118758495
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESc1ccc(-n2cc(CN3CCC(c4ccc5c(c4)OCO5)Sc4ccccc43)cn2)cc1
InChIInChI=1S/C26H23N3O2S/c1-2-6-21(7-3-1)29-17-19(15-27-29)16-28-13-12-25(32-26-9-5-4-8-22(26)28)20-10-11-23-24(14-20)31-18-30-23/h1-11,14-15,17,25H,12-13,16,18H2
InChIKeyVBDDPQJHFXMUAT-UHFFFAOYSA-N
XLogP5.84
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine 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

2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 118753945
(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42431423
2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 45202865
(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 31134558
2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol
CID 45168640
2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol
CID 125174656
(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
CID 125155149
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953815
3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784885
3-[methyl-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]amino]propan-1-ol
CID 111381422
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
CID 90630971

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 118758495) is 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is c1ccc(-n2cc(CN3CCC(c4ccc5c(c4)OCO5)Sc4ccccc43)cn2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is VBDDPQJHFXMUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-2-6-21(7-3-1)29-17-19(15-27-29)16-28-13-12-25(32-26-9-5-4-8-22(26)28)20-10-11-23-24(14-20)31-18-30-23/h1-11,14-15,17,25H,12-13,16,18H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 441.56 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 118758495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).