7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C20H15FN4O2S — CID 118373214

IUPAC7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cncnc1)c1ccc2c(c1)NC(=O)c1c(F)cccc1S2
InChIInChI=1S/C20H15FN4O2S/c21-14-2-1-3-17-18(14)20(27)25-15-8-13(4-5-16(15)28-17)19(26)24-7-6-12-9-22-11-23-10-12/h1-5,8-11H,6-7H2,(H,24,26)(H,25,27)
InChIKeyBRDNNGHUHPLZDK-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.31
Rot. Bonds4

About 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373214) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373214
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Name7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cncnc1)c1ccc2c(c1)NC(=O)c1c(F)cccc1S2
InChIInChI=1S/C20H15FN4O2S/c21-14-2-1-3-17-18(14)20(27)25-15-8-13(4-5-16(15)28-17)19(26)24-7-6-12-9-22-11-23-10-12/h1-5,8-11H,6-7H2,(H,24,26)(H,25,27)
InChIKeyBRDNNGHUHPLZDK-UHFFFAOYSA-N
XLogP3.31
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373872
3-oxo-N-(2-pyridin-3-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 36866253
11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 118373599
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide
CID 91813323
N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
(2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373916
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide
CID 144921881
N-[2-(3-chlorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213299

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373214) is 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCc1cncnc1)c1ccc2c(c1)NC(=O)c1c(F)cccc1S2.
What is the InChIKey of 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BRDNNGHUHPLZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c21-14-2-1-3-17-18(14)20(27)25-15-8-13(4-5-16(15)28-17)19(26)24-7-6-12-9-22-11-23-10-12/h1-5,8-11H,6-7H2,(H,24,26)(H,25,27).
What are the key properties of 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).