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

C30H33N5O2S2 — CID 88858088

IUPAC2-[4-acetyl-5-(3-piperidin-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)sc1CCCN1CCCCC1
InChIInChI=1S/C30H33N5O2S2/c1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37)
InChIKeyGHQZKHXGFYSEHS-UHFFFAOYSA-N
MW559.76 g/mol
LogP6.19
Rot. Bonds8

About 2-[4-acetyl-5-(3-piperidin-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-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88858088) has the molecular formula C30H33N5O2S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 2-[4-acetyl-5-(3-piperidin-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-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID88858088
Molecular FormulaC30H33N5O2S2
Molecular Weight559.76 g/mol
Exact Mass559.21
IUPAC Name2-[4-acetyl-5-(3-piperidin-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)sc1CCCN1CCCCC1
InChIInChI=1S/C30H33N5O2S2/c1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37)
InChIKeyGHQZKHXGFYSEHS-UHFFFAOYSA-N
XLogP6.19
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-acetyl-5-(3-piperidin-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-piperidin-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-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88858088) is 2-[4-acetyl-5-(3-piperidin-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-piperidin-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-piperidin-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)sc1CCCN1CCCCC1.
What is the InChIKey of 2-[4-acetyl-5-(3-piperidin-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is GHQZKHXGFYSEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S2/c1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37).
What are the key properties of 2-[4-acetyl-5-(3-piperidin-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-piperidin-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 559.76 g/mol, XLogP of 6.19, 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-piperidin-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 88858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).