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

C19H21N3O2S — CID 22553351

IUPAC4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21
InChIInChI=1S/C19H21N3O2S/c1-13(2)21-17(23)10-6-12-22-15-8-5-11-20-18(15)25-16-9-4-3-7-14(16)19(22)24/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,21,23)
InChIKeyFNIFVZISWREUPP-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.50
Rot. Bonds5

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

4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide (PubChem CID 22553351) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide
PubChem CID22553351
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21
InChIInChI=1S/C19H21N3O2S/c1-13(2)21-17(23)10-6-12-22-15-8-5-11-20-18(15)25-16-9-4-3-7-14(16)19(22)24/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,21,23)
InChIKeyFNIFVZISWREUPP-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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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide?
The IUPAC name of 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide (CID 22553351) is 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide?
The canonical SMILES for 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide is CC(C)NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21.
What is the InChIKey of 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide?
The InChIKey is FNIFVZISWREUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13(2)21-17(23)10-6-12-22-15-8-5-11-20-18(15)25-16-9-4-3-7-14(16)19(22)24/h3-5,7-9,11,13H,6,10,12H2,1-2H3,(H,21,23).
What are the key properties of 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide?
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide 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 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propan-2-ylbutanamide is sourced from PubChem (CID 22553351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).