(2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine

C22H24FN3OS — CID 26351994

IUPAC(2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2Cc1cn(C)nc1C
InChIInChI=1S/C22H24FN3OS/c1-15-17(13-25(2)24-15)14-26-10-9-21(16-5-4-6-18(23)11-16)28-22-12-19(27-3)7-8-20(22)26/h4-8,11-13,21H,9-10,14H2,1-3H3/t21-/m0/s1
InChIKeyYKRSHOSVTZJZRN-NRFANRHFSA-N
MW397.52 g/mol
LogP5.12
Rot. Bonds4

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

(2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 26351994) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID26351994
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name(2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2Cc1cn(C)nc1C
InChIInChI=1S/C22H24FN3OS/c1-15-17(13-25(2)24-15)14-26-10-9-21(16-5-4-6-18(23)11-16)28-22-12-19(27-3)7-8-20(22)26/h4-8,11-13,21H,9-10,14H2,1-3H3/t21-/m0/s1
InChIKeyYKRSHOSVTZJZRN-NRFANRHFSA-N
XLogP5.12
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine (CID 26351994) is (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2Cc1cn(C)nc1C.
What is the InChIKey of (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is YKRSHOSVTZJZRN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-15-17(13-25(2)24-15)14-26-10-9-21(16-5-4-6-18(23)11-16)28-22-12-19(27-3)7-8-20(22)26/h4-8,11-13,21H,9-10,14H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine?
(2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 397.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 26351994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).