N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C22H21N3O3S — CID 53173484

IUPACN-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)o1
InChIInChI=1S/C22H21N3O3S/c1-13(2)25-18-9-7-15(20(26)24-12-16-8-6-14(3)28-16)11-19(18)29-21-17(22(25)27)5-4-10-23-21/h4-11,13H,12H2,1-3H3,(H,24,26)
InChIKeyNZLQQUUSTNNPBZ-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.43
Rot. Bonds4

About N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173484) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173484
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)o1
InChIInChI=1S/C22H21N3O3S/c1-13(2)25-18-9-7-15(20(26)24-12-16-8-6-14(3)28-16)11-19(18)29-21-17(22(25)27)5-4-10-23-21/h4-11,13H,12H2,1-3H3,(H,24,26)
InChIKeyNZLQQUUSTNNPBZ-UHFFFAOYSA-N
XLogP4.43
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173484) is N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is NZLQQUUSTNNPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-13(2)25-18-9-7-15(20(26)24-12-16-8-6-14(3)28-16)11-19(18)29-21-17(22(25)27)5-4-10-23-21/h4-11,13H,12H2,1-3H3,(H,24,26).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).