N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C22H26N4O3S — CID 53173472

IUPACN-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCN3CCOCC3)ccc21
InChIInChI=1S/C22H26N4O3S/c1-15(2)26-18-6-5-16(20(27)23-8-9-25-10-12-29-13-11-25)14-19(18)30-21-17(22(26)28)4-3-7-24-21/h3-7,14-15H,8-13H2,1-2H3,(H,23,27)
InChIKeyAOFVOLDATLDOBK-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.66
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173472) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173472
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCN3CCOCC3)ccc21
InChIInChI=1S/C22H26N4O3S/c1-15(2)26-18-6-5-16(20(27)23-8-9-25-10-12-29-13-11-25)14-19(18)30-21-17(22(26)28)4-3-7-24-21/h3-7,14-15H,8-13H2,1-2H3,(H,23,27)
InChIKeyAOFVOLDATLDOBK-UHFFFAOYSA-N
XLogP2.66
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide with MolForge

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Related Compounds

5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173504
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173463
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173484
N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173546
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
CID 53173503
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262
6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173539
N-(2,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173479
5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5091166

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173472) is N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is CC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCN3CCOCC3)ccc21.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is AOFVOLDATLDOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15(2)26-18-6-5-16(20(27)23-8-9-25-10-12-29-13-11-25)14-19(18)30-21-17(22(26)28)4-3-7-24-21/h3-7,14-15H,8-13H2,1-2H3,(H,23,27).
What are the key properties of N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).