5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C19H21N3O2S — CID 53173469

IUPAC5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C
InChIInChI=1S/C19H21N3O2S/c1-11(2)21-17(23)13-7-8-15-16(10-13)25-18-14(6-5-9-20-18)19(24)22(15)12(3)4/h5-12H,1-4H3,(H,21,23)
InChIKeyWZJJBKWVKUXUPR-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.74
Rot. Bonds3

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

5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173469) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound Name5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173469
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C
InChIInChI=1S/C19H21N3O2S/c1-11(2)21-17(23)13-7-8-15-16(10-13)25-18-14(6-5-9-20-18)19(24)22(15)12(3)4/h5-12H,1-4H3,(H,21,23)
InChIKeyWZJJBKWVKUXUPR-UHFFFAOYSA-N
XLogP3.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
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
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
N-(2,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173479
5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173504
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
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173463
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
CID 53173503
N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182710
3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182713

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173469) is 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is CC(C)NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C.
What is the InChIKey of 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is WZJJBKWVKUXUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-11(2)21-17(23)13-7-8-15-16(10-13)25-18-14(6-5-9-20-18)19(24)22(15)12(3)4/h5-12H,1-4H3,(H,21,23).
What are the key properties of 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).