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

C29H31N5O3S2 — CID 88858091

IUPAC2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-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)sc1CCCN1CCOCC1
InChIInChI=1S/C29H31N5O3S2/c1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28/h2-4,6-9H,5,10-18H2,1H3,(H,30,32,36)
InChIKeyJCEFOXBUIWYHLI-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.04
Rot. Bonds8

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

2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88858091) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID88858091
Molecular FormulaC29H31N5O3S2
Molecular Weight561.73 g/mol
Exact Mass561.19
IUPAC Name2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-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)sc1CCCN1CCOCC1
InChIInChI=1S/C29H31N5O3S2/c1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28/h2-4,6-9H,5,10-18H2,1H3,(H,30,32,36)
InChIKeyJCEFOXBUIWYHLI-UHFFFAOYSA-N
XLogP5.04
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88858091) is 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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)sc1CCCN1CCOCC1.
What is the InChIKey of 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is JCEFOXBUIWYHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28/h2-4,6-9H,5,10-18H2,1H3,(H,30,32,36).
What are the key properties of 2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[4-acetyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 5.04, 8 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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88858091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).