2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C36H31N5O3S2 — CID 88858106

IUPAC2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C36H31N5O3S2/c1-23(42)33-32(12-6-20-44-27-15-13-24(14-16-27)26-8-5-18-37-21-26)46-36(39-33)41-19-17-25-7-4-9-28(29(25)22-41)34(43)40-35-38-30-10-2-3-11-31(30)45-35/h2-5,7-11,13-16,18,21H,6,12,17,19-20,22H2,1H3,(H,38,40,43)
InChIKeyPWSOXNRZYNCYAW-UHFFFAOYSA-N
MW645.81 g/mol
LogP7.84
Rot. Bonds10

About 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88858106) has the molecular formula C36H31N5O3S2 and a molecular weight of 645.81 g/mol. Its IUPAC name is 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID88858106
Molecular FormulaC36H31N5O3S2
Molecular Weight645.81 g/mol
Exact Mass645.19
IUPAC Name2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C36H31N5O3S2/c1-23(42)33-32(12-6-20-44-27-15-13-24(14-16-27)26-8-5-18-37-21-26)46-36(39-33)41-19-17-25-7-4-9-28(29(25)22-41)34(43)40-35-38-30-10-2-3-11-31(30)45-35/h2-5,7-11,13-16,18,21H,6,12,17,19-20,22H2,1H3,(H,38,40,43)
InChIKeyPWSOXNRZYNCYAW-UHFFFAOYSA-N
XLogP7.84
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88858106) is 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is PWSOXNRZYNCYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O3S2/c1-23(42)33-32(12-6-20-44-27-15-13-24(14-16-27)26-8-5-18-37-21-26)46-36(39-33)41-19-17-25-7-4-9-28(29(25)22-41)34(43)40-35-38-30-10-2-3-11-31(30)45-35/h2-5,7-11,13-16,18,21H,6,12,17,19-20,22H2,1H3,(H,38,40,43).
What are the key properties of 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 645.81 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88858106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).