2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane

C38H45FN4OS — CID 155746718

IUPAC2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane
SMILESCC.CC/C=C(\C=C/Cc1ccc2c(c1)C(=C1CCC1)N(C(C(=O)Nc1nccs1)c1cccc(F)c1)C=C2)C1CCNCC1
InChIInChI=1S/C36H39FN4OS.C2H6/c1-2-6-26(27-15-18-38-19-16-27)8-3-7-25-13-14-28-17-21-41(33(32(28)23-25)29-9-4-10-29)34(30-11-5-12-31(37)24-30)35(42)40-36-39-20-22-43-36;1-2/h3,5-6,8,11-14,17,20-24,27,34,38H,2,4,7,9-10,15-16,18-19H2,1H3,(H,39,40,42);1-2H3/b8-3-,26-6+;
InChIKeyDAXCTJXJSRGVGQ-LVKRKNSJSA-N
MW624.87 g/mol
LogP9.30
Rot. Bonds9

About 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane

2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane (PubChem CID 155746718) has the molecular formula C38H45FN4OS and a molecular weight of 624.87 g/mol. Its IUPAC name is 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane.

Molecular Properties

Compound Name2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane
PubChem CID155746718
Molecular FormulaC38H45FN4OS
Molecular Weight624.87 g/mol
Exact Mass624.33
IUPAC Name2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane
SMILESCC.CC/C=C(\C=C/Cc1ccc2c(c1)C(=C1CCC1)N(C(C(=O)Nc1nccs1)c1cccc(F)c1)C=C2)C1CCNCC1
InChIInChI=1S/C36H39FN4OS.C2H6/c1-2-6-26(27-15-18-38-19-16-27)8-3-7-25-13-14-28-17-21-41(33(32(28)23-25)29-9-4-10-29)34(30-11-5-12-31(37)24-30)35(42)40-36-39-20-22-43-36;1-2/h3,5-6,8,11-14,17,20-24,27,34,38H,2,4,7,9-10,15-16,18-19H2,1H3,(H,39,40,42);1-2H3/b8-3-,26-6+;
InChIKeyDAXCTJXJSRGVGQ-LVKRKNSJSA-N
XLogP9.30
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane 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

CID 11527400
CID 11527400
CID 164829038
CID 164829038
CID 164829044
CID 164829044
CID 168278413
CID 168278413
CID 168288146
CID 168288146
CID 137477803
CID 137477803
CID 137477995
CID 137477995
CID 164828960
CID 164828960
CID 164828972
CID 164828972
CID 164828989
CID 164828989
CID 164829051
CID 164829051
CID 164829057
CID 164829057

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane?
The IUPAC name of 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane (CID 155746718) is 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane.
What is the SMILES notation for 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane?
The canonical SMILES for 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane is CC.CC/C=C(\C=C/Cc1ccc2c(c1)C(=C1CCC1)N(C(C(=O)Nc1nccs1)c1cccc(F)c1)C=C2)C1CCNCC1.
What is the InChIKey of 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane?
The InChIKey is DAXCTJXJSRGVGQ-LVKRKNSJSA-N. The full InChI is InChI=1S/C36H39FN4OS.C2H6/c1-2-6-26(27-15-18-38-19-16-27)8-3-7-25-13-14-28-17-21-41(33(32(28)23-25)29-9-4-10-29)34(30-11-5-12-31(37)24-30)35(42)40-36-39-20-22-43-36;1-2/h3,5-6,8,11-14,17,20-24,27,34,38H,2,4,7,9-10,15-16,18-19H2,1H3,(H,39,40,42);1-2H3/b8-3-,26-6+;.
What are the key properties of 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane?
2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane has a molecular weight of 624.87 g/mol, XLogP of 9.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclobutylidene-7-[(2Z,4Z)-4-piperidin-4-ylhepta-2,4-dienyl]isoquinolin-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide;ethane is sourced from PubChem (CID 155746718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).