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

C28H34N4O2S — CID 170744534

IUPAC2-tert-butyl-1'-[3-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCCNc1cnc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2c1
InChIInChI=1S/C28H34N4O2S/c1-6-29-20-13-18-12-19(11-17(2)23(18)30-16-20)25(34)32-9-7-28(8-10-32)14-21(33)24-22(15-28)35-26(31-24)27(3,4)5/h11-13,16,29H,6-10,14-15H2,1-5H3
InChIKeyCFLHMPHQPZNMQO-UHFFFAOYSA-N
MW490.67 g/mol
LogP5.78
Rot. Bonds3

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

2-tert-butyl-1'-[3-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744534) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-tert-butyl-1'-[3-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[3-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744534
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name2-tert-butyl-1'-[3-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCCNc1cnc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc2c1
InChIInChI=1S/C28H34N4O2S/c1-6-29-20-13-18-12-19(11-17(2)23(18)30-16-20)25(34)32-9-7-28(8-10-32)14-21(33)24-22(15-28)35-26(31-24)27(3,4)5/h11-13,16,29H,6-10,14-15H2,1-5H3
InChIKeyCFLHMPHQPZNMQO-UHFFFAOYSA-N
XLogP5.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[3-(ethylamino)-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-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744534) is 2-tert-butyl-1'-[3-(ethylamino)-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-(ethylamino)-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-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is CCNc1cnc2c(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-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is CFLHMPHQPZNMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-6-29-20-13-18-12-19(11-17(2)23(18)30-16-20)25(34)32-9-7-28(8-10-32)14-21(33)24-22(15-28)35-26(31-24)27(3,4)5/h11-13,16,29H,6-10,14-15H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-[3-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-[3-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 490.67 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[3-(ethylamino)-8-methylquinoline-6-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).