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

C29H31N5O2S2 — CID 88858090

IUPAC2-[4-acetyl-5-(3-pyrrolidin-1-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)sc1CCCN1CCCC1
InChIInChI=1S/C29H31N5O2S2/c1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28/h2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36)
InChIKeyQCYOWEKGZBNSMU-UHFFFAOYSA-N
MW545.73 g/mol
LogP5.80
Rot. Bonds8

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

2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88858090) has the molecular formula C29H31N5O2S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 2-[4-acetyl-5-(3-pyrrolidin-1-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-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID88858090
Molecular FormulaC29H31N5O2S2
Molecular Weight545.73 g/mol
Exact Mass545.19
IUPAC Name2-[4-acetyl-5-(3-pyrrolidin-1-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)sc1CCCN1CCCC1
InChIInChI=1S/C29H31N5O2S2/c1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28/h2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36)
InChIKeyQCYOWEKGZBNSMU-UHFFFAOYSA-N
XLogP5.80
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-acetyl-5-(3-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88858090) is 2-[4-acetyl-5-(3-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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)sc1CCCN1CCCC1.
What is the InChIKey of 2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is QCYOWEKGZBNSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S2/c1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28/h2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36).
What are the key properties of 2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88858090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).