(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

C27H25N3O3S — CID 42431423

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C27H25N3O3S/c1-31-21-8-9-22-26(14-21)34-25(19-7-10-23-24(13-19)33-17-32-23)11-12-30(22)16-20-15-28-29-27(20)18-5-3-2-4-6-18/h2-10,13-15,25H,11-12,16-17H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyADBULOSFSONIRQ-VWLOTQADSA-N
MW471.58 g/mol
LogP6.06
Rot. Bonds5

About (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 42431423) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID42431423
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C27H25N3O3S/c1-31-21-8-9-22-26(14-21)34-25(19-7-10-23-24(13-19)33-17-32-23)11-12-30(22)16-20-15-28-29-27(20)18-5-3-2-4-6-18/h2-10,13-15,25H,11-12,16-17H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyADBULOSFSONIRQ-VWLOTQADSA-N
XLogP6.06
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine with MolForge

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 45202865
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
2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 45218209
2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 118758495
(2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
CID 26351994
4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 45242971
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
(2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42276147
(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine
CID 29258251
5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 45227701
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of (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) is (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1cn[nH]c1-c1ccccc1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is ADBULOSFSONIRQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-31-21-8-9-22-26(14-21)34-25(19-7-10-23-24(13-19)33-17-32-23)11-12-30(22)16-20-15-28-29-27(20)18-5-3-2-4-6-18/h2-10,13-15,25H,11-12,16-17H2,1H3,(H,28,29)/t25-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 471.58 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 42431423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).