2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole

C24H26N6OS — CID 155549080

IUPAC2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole
SMILESCOc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H26N6OS/c1-16-13-28(15-25-16)21-9-8-17(12-22(21)31-2)20-14-32-24(26-20)29-10-5-11-30-23(29)18-6-3-4-7-19(18)27-30/h8-9,12-15H,3-7,10-11H2,1-2H3
InChIKeyNAVWBLXQSXUGNU-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.93
Rot. Bonds4

About 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole

2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole (PubChem CID 155549080) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole
PubChem CID155549080
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole
SMILESCOc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H26N6OS/c1-16-13-28(15-25-16)21-9-8-17(12-22(21)31-2)20-14-32-24(26-20)29-10-5-11-30-23(29)18-6-3-4-7-19(18)27-30/h8-9,12-15H,3-7,10-11H2,1-2H3
InChIKeyNAVWBLXQSXUGNU-UHFFFAOYSA-N
XLogP4.93
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole?
The IUPAC name of 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole (CID 155549080) is 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole is COc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole?
The InChIKey is NAVWBLXQSXUGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-16-13-28(15-25-16)21-9-8-17(12-22(21)31-2)20-14-32-24(26-20)29-10-5-11-30-23(29)18-6-3-4-7-19(18)27-30/h8-9,12-15H,3-7,10-11H2,1-2H3.
What are the key properties of 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole?
2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole has a molecular weight of 446.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazole is sourced from PubChem (CID 155549080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).