2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

C27H31N3O3S — CID 170744580

IUPAC2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cnc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2c1
InChIInChI=1S/C27H31N3O3S/c1-16-10-18(11-17-12-19(33-5)15-28-22(16)17)24(32)30-8-6-27(7-9-30)13-20(31)23-21(14-27)34-25(29-23)26(2,3)4/h10-12,15H,6-9,13-14H2,1-5H3
InChIKeyHKLGVOVLRDALOM-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.36
Rot. Bonds2

About 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744580) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744580
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cnc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2c1
InChIInChI=1S/C27H31N3O3S/c1-16-10-18(11-17-12-19(33-5)15-28-22(16)17)24(32)30-8-6-27(7-9-30)13-20(31)23-21(14-27)34-25(29-23)26(2,3)4/h10-12,15H,6-9,13-14H2,1-5H3
InChIKeyHKLGVOVLRDALOM-UHFFFAOYSA-N
XLogP5.36
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744580) is 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is COc1cnc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2c1.
What is the InChIKey of 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is HKLGVOVLRDALOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-16-10-18(11-17-12-19(33-5)15-28-22(16)17)24(32)30-8-6-27(7-9-30)13-20(31)23-21(14-27)34-25(29-23)26(2,3)4/h10-12,15H,6-9,13-14H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 477.63 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(3-methoxy-8-methylquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).