4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide

C28H26N4OS — CID 143446506

IUPAC4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide
SMILESC=CCC(=O)NCc1ccncc1.CC1=C(C)Sc2ccccc2C(c2ccc(C#N)cc2)=N1
InChIInChI=1S/C18H14N2S.C10H12N2O/c1-12-13(2)21-17-6-4-3-5-16(17)18(20-12)15-9-7-14(11-19)8-10-15;1-2-3-10(13)12-8-9-4-6-11-7-5-9/h3-10H,1-2H3;2,4-7H,1,3,8H2,(H,12,13)
InChIKeyDQLOBAXFZUXSFE-UHFFFAOYSA-N
MW466.61 g/mol
LogP6.03
Rot. Bonds5

About 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide

4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide (PubChem CID 143446506) has the molecular formula C28H26N4OS and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide.

Molecular Properties

Compound Name4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide
PubChem CID143446506
Molecular FormulaC28H26N4OS
Molecular Weight466.61 g/mol
Exact Mass466.18
IUPAC Name4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide
SMILESC=CCC(=O)NCc1ccncc1.CC1=C(C)Sc2ccccc2C(c2ccc(C#N)cc2)=N1
InChIInChI=1S/C18H14N2S.C10H12N2O/c1-12-13(2)21-17-6-4-3-5-16(17)18(20-12)15-9-7-14(11-19)8-10-15;1-2-3-10(13)12-8-9-4-6-11-7-5-9/h3-10H,1-2H3;2,4-7H,1,3,8H2,(H,12,13)
InChIKeyDQLOBAXFZUXSFE-UHFFFAOYSA-N
XLogP6.03
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-(5-chloro-3-methyl-1,4-benzothiazepin-2-yl)-N-(pyridin-4-ylmethyl)but-3-enamide
CID 143446870
N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine
CID 143446443
acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene
CID 143446817
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 160654439
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277615
N-[(4-cyanophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106481
N'-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947438
N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
CID 107231828
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 25002076

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide?
The IUPAC name of 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide (CID 143446506) is 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide.
What is the SMILES notation for 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide?
The canonical SMILES for 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide is C=CCC(=O)NCc1ccncc1.CC1=C(C)Sc2ccccc2C(c2ccc(C#N)cc2)=N1.
What is the InChIKey of 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide?
The InChIKey is DQLOBAXFZUXSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S.C10H12N2O/c1-12-13(2)21-17-6-4-3-5-16(17)18(20-12)15-9-7-14(11-19)8-10-15;1-2-3-10(13)12-8-9-4-6-11-7-5-9/h3-10H,1-2H3;2,4-7H,1,3,8H2,(H,12,13).
What are the key properties of 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide?
4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide has a molecular weight of 466.61 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-1,4-benzothiazepin-5-yl)benzonitrile;N-(pyridin-4-ylmethyl)but-3-enamide is sourced from PubChem (CID 143446506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).