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

C27H31N3O4S — CID 170744646

IUPAC2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cnc2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2c1
InChIInChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-19(31)13-27(14-21(23)35-25)6-8-30(9-7-27)24(32)17-10-16-11-18(33-4)15-28-22(16)20(12-17)34-5/h10-12,15H,6-9,13-14H2,1-5H3
InChIKeyXKSCWZDAFNWOMN-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.06
Rot. Bonds3

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

2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744646) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744646
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cnc2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2c1
InChIInChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-19(31)13-27(14-21(23)35-25)6-8-30(9-7-27)24(32)17-10-16-11-18(33-4)15-28-22(16)20(12-17)34-5/h10-12,15H,6-9,13-14H2,1-5H3
InChIKeyXKSCWZDAFNWOMN-UHFFFAOYSA-N
XLogP5.06
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[5-(1,3-Benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 78319932
US20240109915, Example 14
CID 170744703
US20240109915, Example 28
CID 170744523
US20240109915, Example 43
CID 170744525
US20240109915, Example 29
CID 170744546
US20240109915, Example 19
CID 170744580
US20240109915, Example 10
CID 170744604
US20240109915, Example 95
CID 170744611
US20240109915, Example 12
CID 170744622
US20240109915, Example 86
CID 170744623
US20240109915, Example 99
CID 170744641
US20240109915, Example 108
CID 170744648

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744646) is 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is COc1cnc2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2c1.
What is the InChIKey of 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is XKSCWZDAFNWOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-26(2,3)25-29-23-19(31)13-27(14-21(23)35-25)6-8-30(9-7-27)24(32)17-10-16-11-18(33-4)15-28-22(16)20(12-17)34-5/h10-12,15H,6-9,13-14H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 493.63 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).