5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C27H21FN2O3S — CID 5043824

IUPAC5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
InChIInChI=1S/C27H21FN2O3S/c1-29(17-20-8-6-14-33-20)26(31)18-12-13-25-23(15-18)30(16-19-7-2-4-10-22(19)28)27(32)21-9-3-5-11-24(21)34-25/h2-15H,16-17H2,1H3
InChIKeyDTYDEZSZDYFGSZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.00
Rot. Bonds5

About 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5043824) has the molecular formula C27H21FN2O3S and a molecular weight of 472.54 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5043824
Molecular FormulaC27H21FN2O3S
Molecular Weight472.54 g/mol
Exact Mass472.13
IUPAC Name5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
InChIInChI=1S/C27H21FN2O3S/c1-29(17-20-8-6-14-33-20)26(31)18-12-13-25-23(15-18)30(16-19-7-2-4-10-22(19)28)27(32)21-9-3-5-11-24(21)34-25/h2-15H,16-17H2,1H3
InChIKeyDTYDEZSZDYFGSZ-UHFFFAOYSA-N
XLogP6.00
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5043824) is 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN(Cc1ccco1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DTYDEZSZDYFGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O3S/c1-29(17-20-8-6-14-33-20)26(31)18-12-13-25-23(15-18)30(16-19-7-2-4-10-22(19)28)27(32)21-9-3-5-11-24(21)34-25/h2-15H,16-17H2,1H3.
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5043824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).