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

C32H28N6O2S2 — CID 88859854

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ncc(CCCOc3ccc(-c4cn[nH]c4)cc3)s1)CC2
InChIInChI=1S/C32H28N6O2S2/c39-30(37-31-36-28-8-1-2-9-29(28)42-31)26-7-3-5-22-14-15-38(20-27(22)26)32-33-19-25(41-32)6-4-16-40-24-12-10-21(11-13-24)23-17-34-35-18-23/h1-3,5,7-13,17-19H,4,6,14-16,20H2,(H,34,35)(H,36,37,39)
InChIKeyOHTKXBXDLWQTKO-UHFFFAOYSA-N
MW592.75 g/mol
LogP6.97
Rot. Bonds9

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

N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88859854) has the molecular formula C32H28N6O2S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID88859854
Molecular FormulaC32H28N6O2S2
Molecular Weight592.75 g/mol
Exact Mass592.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ncc(CCCOc3ccc(-c4cn[nH]c4)cc3)s1)CC2
InChIInChI=1S/C32H28N6O2S2/c39-30(37-31-36-28-8-1-2-9-29(28)42-31)26-7-3-5-22-14-15-38(20-27(22)26)32-33-19-25(41-32)6-4-16-40-24-12-10-21(11-13-24)23-17-34-35-18-23/h1-3,5,7-13,17-19H,4,6,14-16,20H2,(H,34,35)(H,36,37,39)
InChIKeyOHTKXBXDLWQTKO-UHFFFAOYSA-N
XLogP6.97
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88859854) is N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ncc(CCCOc3ccc(-c4cn[nH]c4)cc3)s1)CC2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is OHTKXBXDLWQTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2S2/c39-30(37-31-36-28-8-1-2-9-29(28)42-31)26-7-3-5-22-14-15-38(20-27(22)26)32-33-19-25(41-32)6-4-16-40-24-12-10-21(11-13-24)23-17-34-35-18-23/h1-3,5,7-13,17-19H,4,6,14-16,20H2,(H,34,35)(H,36,37,39).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 592.75 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88859854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).