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

C20H19F2N3S — CID 45216738

IUPAC2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCn1cc(CN2CCC(c3ccc(F)c(F)c3)Sc3ccccc32)cn1
InChIInChI=1S/C20H19F2N3S/c1-24-12-14(11-23-24)13-25-9-8-19(15-6-7-16(21)17(22)10-15)26-20-5-3-2-4-18(20)25/h2-7,10-12,19H,8-9,13H2,1H3
InChIKeyQJAXURDYPGHPPY-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.94
Rot. Bonds3

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

2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45216738) has the molecular formula C20H19F2N3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45216738
Molecular FormulaC20H19F2N3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCn1cc(CN2CCC(c3ccc(F)c(F)c3)Sc3ccccc32)cn1
InChIInChI=1S/C20H19F2N3S/c1-24-12-14(11-23-24)13-25-9-8-19(15-6-7-16(21)17(22)10-15)26-20-5-3-2-4-18(20)25/h2-7,10-12,19H,8-9,13H2,1H3
InChIKeyQJAXURDYPGHPPY-UHFFFAOYSA-N
XLogP4.94
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.94
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-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 45216738) is 2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is Cn1cc(CN2CCC(c3ccc(F)c(F)c3)Sc3ccccc32)cn1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is QJAXURDYPGHPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3S/c1-24-12-14(11-23-24)13-25-9-8-19(15-6-7-16(21)17(22)10-15)26-20-5-3-2-4-18(20)25/h2-7,10-12,19H,8-9,13H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
2-(3,4-difluorophenyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 371.46 g/mol, XLogP of 4.94, 3 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-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45216738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).