2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

C22H23F2N3S — CID 45233648

IUPAC2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCCn1cc(CN2CCC(c3ccc(F)c(F)c3)Sc3ccccc32)c(C)n1
InChIInChI=1S/C22H23F2N3S/c1-3-27-14-17(15(2)25-27)13-26-11-10-21(16-8-9-18(23)19(24)12-16)28-22-7-5-4-6-20(22)26/h4-9,12,14,21H,3,10-11,13H2,1-2H3
InChIKeyLHSKHQZUESHCGR-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.73
Rot. Bonds4

About 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45233648) has the molecular formula C22H23F2N3S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45233648
Molecular FormulaC22H23F2N3S
Molecular Weight399.51 g/mol
Exact Mass399.16
IUPAC Name2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCCn1cc(CN2CCC(c3ccc(F)c(F)c3)Sc3ccccc32)c(C)n1
InChIInChI=1S/C22H23F2N3S/c1-3-27-14-17(15(2)25-27)13-26-11-10-21(16-8-9-18(23)19(24)12-16)28-22-7-5-4-6-20(22)26/h4-9,12,14,21H,3,10-11,13H2,1-2H3
InChIKeyLHSKHQZUESHCGR-UHFFFAOYSA-N
XLogP5.73
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 45233648) is 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is CCn1cc(CN2CCC(c3ccc(F)c(F)c3)Sc3ccccc32)c(C)n1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is LHSKHQZUESHCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3S/c1-3-27-14-17(15(2)25-27)13-26-11-10-21(16-8-9-18(23)19(24)12-16)28-22-7-5-4-6-20(22)26/h4-9,12,14,21H,3,10-11,13H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 399.51 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45233648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).