4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide

C22H22FN3O3S — CID 32507731

IUPAC4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide
SMILESO=C1CCSc2ccc(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)cc2N1
InChIInChI=1S/C22H22FN3O3S/c23-16-4-1-14(2-5-16)21(28)24-17-7-10-26(11-8-17)22(29)15-3-6-19-18(13-15)25-20(27)9-12-30-19/h1-6,13,17H,7-12H2,(H,24,28)(H,25,27)
InChIKeySIKWFHPZJCFASF-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.29
Rot. Bonds3

About 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide

4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide (PubChem CID 32507731) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide
PubChem CID32507731
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide
SMILESO=C1CCSc2ccc(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)cc2N1
InChIInChI=1S/C22H22FN3O3S/c23-16-4-1-14(2-5-16)21(28)24-17-7-10-26(11-8-17)22(29)15-3-6-19-18(13-15)25-20(27)9-12-30-19/h1-6,13,17H,7-12H2,(H,24,28)(H,25,27)
InChIKeySIKWFHPZJCFASF-UHFFFAOYSA-N
XLogP3.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide (CID 32507731) is 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide is O=C1CCSc2ccc(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)cc2N1.
What is the InChIKey of 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide?
The InChIKey is SIKWFHPZJCFASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c23-16-4-1-14(2-5-16)21(28)24-17-7-10-26(11-8-17)22(29)15-3-6-19-18(13-15)25-20(27)9-12-30-19/h1-6,13,17H,7-12H2,(H,24,28)(H,25,27).
What are the key properties of 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide?
4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide has a molecular weight of 427.50 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 32507731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).