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

C24H23N3O4S — CID 20948659

IUPACN-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESCOc1cc(NC(=O)CCCN2C(=O)c3cccnc3Sc3ccccc32)cc(OC)c1
InChIInChI=1S/C24H23N3O4S/c1-30-17-13-16(14-18(15-17)31-2)26-22(28)10-6-12-27-20-8-3-4-9-21(20)32-23-19(24(27)29)7-5-11-25-23/h3-5,7-9,11,13-15H,6,10,12H2,1-2H3,(H,26,28)
InChIKeyGZNBJZVLGRNABC-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.63
Rot. Bonds7

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

N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (PubChem CID 20948659) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
PubChem CID20948659
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESCOc1cc(NC(=O)CCCN2C(=O)c3cccnc3Sc3ccccc32)cc(OC)c1
InChIInChI=1S/C24H23N3O4S/c1-30-17-13-16(14-18(15-17)31-2)26-22(28)10-6-12-27-20-8-3-4-9-21(20)32-23-19(24(27)29)7-5-11-25-23/h3-5,7-9,11,13-15H,6,10,12H2,1-2H3,(H,26,28)
InChIKeyGZNBJZVLGRNABC-UHFFFAOYSA-N
XLogP4.63
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide with MolForge

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Related Compounds

N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948694
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341118
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106
N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 22553344
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341138

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (CID 20948659) is N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is COc1cc(NC(=O)CCCN2C(=O)c3cccnc3Sc3ccccc32)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The InChIKey is GZNBJZVLGRNABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-30-17-13-16(14-18(15-17)31-2)26-22(28)10-6-12-27-20-8-3-4-9-21(20)32-23-19(24(27)29)7-5-11-25-23/h3-5,7-9,11,13-15H,6,10,12H2,1-2H3,(H,26,28).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide has a molecular weight of 449.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is sourced from PubChem (CID 20948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).