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

C24H23N3O2S — CID 46341100

IUPAC3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)CCN2C(=O)c3cccnc3Sc3ccccc32)c(C)c1
InChIInChI=1S/C24H23N3O2S/c1-15-13-16(2)22(17(3)14-15)26-21(28)10-12-27-19-8-4-5-9-20(19)30-23-18(24(27)29)7-6-11-25-23/h4-9,11,13-14H,10,12H2,1-3H3,(H,26,28)
InChIKeySQZGHTIVJAHZPR-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.15
Rot. Bonds4

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

3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 46341100) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID46341100
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)CCN2C(=O)c3cccnc3Sc3ccccc32)c(C)c1
InChIInChI=1S/C24H23N3O2S/c1-15-13-16(2)22(17(3)14-15)26-21(28)10-12-27-19-8-4-5-9-20(19)30-23-18(24(27)29)7-6-11-25-23/h4-9,11,13-14H,10,12H2,1-3H3,(H,26,28)
InChIKeySQZGHTIVJAHZPR-UHFFFAOYSA-N
XLogP5.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341118
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948694
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 45106384

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide (CID 46341100) is 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)CCN2C(=O)c3cccnc3Sc3ccccc32)c(C)c1.
What is the InChIKey of 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is SQZGHTIVJAHZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-13-16(2)22(17(3)14-15)26-21(28)10-12-27-19-8-4-5-9-20(19)30-23-18(24(27)29)7-6-11-25-23/h4-9,11,13-14H,10,12H2,1-3H3,(H,26,28).
What are the key properties of 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide?
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 417.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 46341100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).