2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole

C25H24N6OS — CID 163803352

IUPAC2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc3c(c2)CN(c2ncc(CC4=CC=C(n5cccn5)CC4)s2)CC3)o1
InChIInChI=1S/C25H24N6OS/c1-17-28-29-24(32-17)20-6-5-19-9-12-30(16-21(19)14-20)25-26-15-23(33-25)13-18-3-7-22(8-4-18)31-11-2-10-27-31/h2-3,5-7,10-11,14-15H,4,8-9,12-13,16H2,1H3
InChIKeyNGWQLXFNHKHAPL-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.06
Rot. Bonds5

About 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole

2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole (PubChem CID 163803352) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole
PubChem CID163803352
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc3c(c2)CN(c2ncc(CC4=CC=C(n5cccn5)CC4)s2)CC3)o1
InChIInChI=1S/C25H24N6OS/c1-17-28-29-24(32-17)20-6-5-19-9-12-30(16-21(19)14-20)25-26-15-23(33-25)13-18-3-7-22(8-4-18)31-11-2-10-27-31/h2-3,5-7,10-11,14-15H,4,8-9,12-13,16H2,1H3
InChIKeyNGWQLXFNHKHAPL-UHFFFAOYSA-N
XLogP5.06
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole (CID 163803352) is 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole is Cc1nnc(-c2ccc3c(c2)CN(c2ncc(CC4=CC=C(n5cccn5)CC4)s2)CC3)o1.
What is the InChIKey of 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole?
The InChIKey is NGWQLXFNHKHAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-17-28-29-24(32-17)20-6-5-19-9-12-30(16-21(19)14-20)25-26-15-23(33-25)13-18-3-7-22(8-4-18)31-11-2-10-27-31/h2-3,5-7,10-11,14-15H,4,8-9,12-13,16H2,1H3.
What are the key properties of 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole?
2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole has a molecular weight of 456.58 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[5-[(4-pyrazol-1-ylcyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 163803352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).