N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide

C19H21N3O2S — CID 46341074

IUPACN-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
SMILESCCC(C)NC(=O)CCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C19H21N3O2S/c1-3-13(2)21-17(23)10-12-22-15-8-4-5-9-16(15)25-18-14(19(22)24)7-6-11-20-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)
InChIKeyNLBXMSJGXBAEFM-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.50
Rot. Bonds5

About N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide

N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide (PubChem CID 46341074) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
PubChem CID46341074
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
SMILESCCC(C)NC(=O)CCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C19H21N3O2S/c1-3-13(2)21-17(23)10-12-22-15-8-4-5-9-16(15)25-18-14(19(22)24)7-6-11-20-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)
InChIKeyNLBXMSJGXBAEFM-UHFFFAOYSA-N
XLogP3.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92724954
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106
6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341136
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341118
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
CID 46341046
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The IUPAC name of N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide (CID 46341074) is N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The canonical SMILES for N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide is CCC(C)NC(=O)CCN1C(=O)c2cccnc2Sc2ccccc21.
What is the InChIKey of N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The InChIKey is NLBXMSJGXBAEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-13(2)21-17(23)10-12-22-15-8-4-5-9-16(15)25-18-14(19(22)24)7-6-11-20-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23).
What are the key properties of N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide has a molecular weight of 355.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide is sourced from PubChem (CID 46341074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).