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

C23H21N3O3S — CID 50848262

IUPACN-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C
InChIInChI=1S/C23H21N3O3S/c1-14(2)26-18-11-10-15(21(27)25-17-8-4-5-9-19(17)29-3)13-20(18)30-22-16(23(26)28)7-6-12-24-22/h4-14H,1-3H3,(H,25,27)
InChIKeyVBMDLJWWEPYUFM-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.86
Rot. Bonds4

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

N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 50848262) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID50848262
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C
InChIInChI=1S/C23H21N3O3S/c1-14(2)26-18-11-10-15(21(27)25-17-8-4-5-9-19(17)29-3)13-20(18)30-22-16(23(26)28)7-6-12-24-22/h4-14H,1-3H3,(H,25,27)
InChIKeyVBMDLJWWEPYUFM-UHFFFAOYSA-N
XLogP4.86
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173479
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173406
N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173484
N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173472
N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173371
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
CID 53173503
3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182713
5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182689
N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182710
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 50848262) is N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is COc1ccccc1NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C.
What is the InChIKey of N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is VBMDLJWWEPYUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14(2)26-18-11-10-15(21(27)25-17-8-4-5-9-19(17)29-3)13-20(18)30-22-16(23(26)28)7-6-12-24-22/h4-14H,1-3H3,(H,25,27).
What are the key properties of N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 50848262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).