N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide

C28H27N3OS — CID 91410552

IUPACN-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C2(c3nc(C4=CC=CCC=C4)cs3)CCCC2)cc1
InChIInChI=1S/C28H27N3OS/c29-23-11-5-6-12-24(23)30-26(32)21-13-15-22(16-14-21)28(17-7-8-18-28)27-31-25(19-33-27)20-9-3-1-2-4-10-20/h1,3-6,9-16,19H,2,7-8,17-18,29H2,(H,30,32)
InChIKeyHRMUTXOCLBZICO-UHFFFAOYSA-N
MW453.61 g/mol
LogP6.74
Rot. Bonds5

About N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide

N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide (PubChem CID 91410552) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide
PubChem CID91410552
Molecular FormulaC28H27N3OS
Molecular Weight453.61 g/mol
Exact Mass453.19
IUPAC NameN-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C2(c3nc(C4=CC=CCC=C4)cs3)CCCC2)cc1
InChIInChI=1S/C28H27N3OS/c29-23-11-5-6-12-24(23)30-26(32)21-13-15-22(16-14-21)28(17-7-8-18-28)27-31-25(19-33-27)20-9-3-1-2-4-10-20/h1,3-6,9-16,19H,2,7-8,17-18,29H2,(H,30,32)
InChIKeyHRMUTXOCLBZICO-UHFFFAOYSA-N
XLogP6.74
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide (CID 91410552) is N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide is Nc1ccccc1NC(=O)c1ccc(C2(c3nc(C4=CC=CCC=C4)cs3)CCCC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide?
The InChIKey is HRMUTXOCLBZICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3OS/c29-23-11-5-6-12-24(23)30-26(32)21-13-15-22(16-14-21)28(17-7-8-18-28)27-31-25(19-33-27)20-9-3-1-2-4-10-20/h1,3-6,9-16,19H,2,7-8,17-18,29H2,(H,30,32).
What are the key properties of N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide?
N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide has a molecular weight of 453.61 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[1-(4-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)cyclopentyl]benzamide is sourced from PubChem (CID 91410552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).