4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole

C28H41N3OS — CID 11857751

IUPAC4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole
SMILESCC1CC2(CCCN2Cc2csc(-c3ccc(OCCCN4CCCC4C)cc3)n2)CC1C
InChIInChI=1S/C28H41N3OS/c1-21-17-28(18-22(21)2)12-5-15-31(28)19-25-20-33-27(29-25)24-8-10-26(11-9-24)32-16-6-14-30-13-4-7-23(30)3/h8-11,20-23H,4-7,12-19H2,1-3H3
InChIKeyANFLESLGSBVVBI-UHFFFAOYSA-N
MW467.72 g/mol
LogP6.46
Rot. Bonds8

About 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole

4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole (PubChem CID 11857751) has the molecular formula C28H41N3OS and a molecular weight of 467.72 g/mol. Its IUPAC name is 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole
PubChem CID11857751
Molecular FormulaC28H41N3OS
Molecular Weight467.72 g/mol
Exact Mass467.30
IUPAC Name4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole
SMILESCC1CC2(CCCN2Cc2csc(-c3ccc(OCCCN4CCCC4C)cc3)n2)CC1C
InChIInChI=1S/C28H41N3OS/c1-21-17-28(18-22(21)2)12-5-15-31(28)19-25-20-33-27(29-25)24-8-10-26(11-9-24)32-16-6-14-30-13-4-7-23(30)3/h8-11,20-23H,4-7,12-19H2,1-3H3
InChIKeyANFLESLGSBVVBI-UHFFFAOYSA-N
XLogP6.46
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole?
The IUPAC name of 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole (CID 11857751) is 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole?
The canonical SMILES for 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole is CC1CC2(CCCN2Cc2csc(-c3ccc(OCCCN4CCCC4C)cc3)n2)CC1C.
What is the InChIKey of 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole?
The InChIKey is ANFLESLGSBVVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3OS/c1-21-17-28(18-22(21)2)12-5-15-31(28)19-25-20-33-27(29-25)24-8-10-26(11-9-24)32-16-6-14-30-13-4-7-23(30)3/h8-11,20-23H,4-7,12-19H2,1-3H3.
What are the key properties of 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole?
4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole has a molecular weight of 467.72 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,8-dimethyl-1-azaspiro[4.4]nonan-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazole is sourced from PubChem (CID 11857751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).