N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide

C17H17N3O3S — CID 75490856

IUPACN-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2Sc2ncccc21)NCCCO
InChIInChI=1S/C17H17N3O3S/c21-10-4-9-18-15(22)11-20-13-6-3-8-19-16(13)24-14-7-2-1-5-12(14)17(20)23/h1-3,5-8,21H,4,9-11H2,(H,18,22)
InChIKeyRWGYYJYWWNNOKN-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.69
Rot. Bonds5

About N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide

N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide (PubChem CID 75490856) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
PubChem CID75490856
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2Sc2ncccc21)NCCCO
InChIInChI=1S/C17H17N3O3S/c21-10-4-9-18-15(22)11-20-13-6-3-8-19-16(13)24-14-7-2-1-5-12(14)17(20)23/h1-3,5-8,21H,4,9-11H2,(H,18,22)
InChIKeyRWGYYJYWWNNOKN-UHFFFAOYSA-N
XLogP1.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
CID 46341046
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46340998
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride
CID 75488751
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553286
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 22553337

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide (CID 75490856) is N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)c2ccccc2Sc2ncccc21)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The InChIKey is RWGYYJYWWNNOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-10-4-9-18-15(22)11-20-13-6-3-8-19-16(13)24-14-7-2-1-5-12(14)17(20)23/h1-3,5-8,21H,4,9-11H2,(H,18,22).
What are the key properties of N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide has a molecular weight of 343.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 75490856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).