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

C21H22FN3S — CID 45189478

IUPAC5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCc1nn(C)cc1CN1CCC(c2cccc(F)c2)Sc2ccccc21
InChIInChI=1S/C21H22FN3S/c1-15-17(13-24(2)23-15)14-25-11-10-20(16-6-5-7-18(22)12-16)26-21-9-4-3-8-19(21)25/h3-9,12-13,20H,10-11,14H2,1-2H3
InChIKeyFMBLZAMKTGYMSP-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.11
Rot. Bonds3

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

5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45189478) has the molecular formula C21H22FN3S and a molecular weight of 367.49 g/mol. Its IUPAC name is 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45189478
Molecular FormulaC21H22FN3S
Molecular Weight367.49 g/mol
Exact Mass367.15
IUPAC Name5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCc1nn(C)cc1CN1CCC(c2cccc(F)c2)Sc2ccccc21
InChIInChI=1S/C21H22FN3S/c1-15-17(13-24(2)23-15)14-25-11-10-20(16-6-5-7-18(22)12-16)26-21-9-4-3-8-19(21)25/h3-9,12-13,20H,10-11,14H2,1-2H3
InChIKeyFMBLZAMKTGYMSP-UHFFFAOYSA-N
XLogP5.11
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-4-[3-(1-methylpyrazol-3-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781235
5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
4-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzothiazin-3-one
CID 71540493
4-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1,4-benzothiazine
CID 71540496
2-(1,3-Diphenylpyrazol-4-yl)-4,5-dihydro-1,3-thiazole
CID 50907938
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CID 50907939
4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-phenyl-vinyl]-3-phenyl-pyrazole
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CID 52946382
4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-(p-tolyl)vinyl]-3-(p-tolyl)pyrazole
CID 52947415
4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenyl-vinyl]-3-phenyl-pyrazole
CID 52949822
(NZ)-N-[1-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230106
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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 45189478) is 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine is Cc1nn(C)cc1CN1CCC(c2cccc(F)c2)Sc2ccccc21.
What is the InChIKey of 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is FMBLZAMKTGYMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3S/c1-15-17(13-24(2)23-15)14-25-11-10-20(16-6-5-7-18(22)12-16)26-21-9-4-3-8-19(21)25/h3-9,12-13,20H,10-11,14H2,1-2H3.
What are the key properties of 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 367.49 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45189478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).