N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide

C27H31N5O2S — CID 89208070

IUPACN-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide
SMILESC=C/C=C(C(=C/C)\NC(=O)c1csc(N2CCc3ccccc3C2=O)n1)/N1CCC2(CC1)CNC2
InChIInChI=1S/C27H31N5O2S/c1-3-7-23(31-14-11-27(12-15-31)17-28-18-27)21(4-2)29-24(33)22-16-35-26(30-22)32-13-10-19-8-5-6-9-20(19)25(32)34/h3-9,16,28H,1,10-15,17-18H2,2H3,(H,29,33)/b21-4+,23-7+
InChIKeyVAMVNHIYHFAZEV-TZXSJEJCSA-N
MW489.65 g/mol
LogP3.73
Rot. Bonds6

About N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide

N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 89208070) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID89208070
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide
SMILESC=C/C=C(C(=C/C)\NC(=O)c1csc(N2CCc3ccccc3C2=O)n1)/N1CCC2(CC1)CNC2
InChIInChI=1S/C27H31N5O2S/c1-3-7-23(31-14-11-27(12-15-31)17-28-18-27)21(4-2)29-24(33)22-16-35-26(30-22)32-13-10-19-8-5-6-9-20(19)25(32)34/h3-9,16,28H,1,10-15,17-18H2,2H3,(H,29,33)/b21-4+,23-7+
InChIKeyVAMVNHIYHFAZEV-TZXSJEJCSA-N
XLogP3.73
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide (CID 89208070) is N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide is C=C/C=C(C(=C/C)\NC(=O)c1csc(N2CCc3ccccc3C2=O)n1)/N1CCC2(CC1)CNC2.
What is the InChIKey of N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is VAMVNHIYHFAZEV-TZXSJEJCSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-3-7-23(31-14-11-27(12-15-31)17-28-18-27)21(4-2)29-24(33)22-16-35-26(30-22)32-13-10-19-8-5-6-9-20(19)25(32)34/h3-9,16,28H,1,10-15,17-18H2,2H3,(H,29,33)/b21-4+,23-7+.
What are the key properties of N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide?
N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-(2,7-diazaspiro[3.5]nonan-7-yl)hepta-2,4,6-trien-3-yl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89208070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).