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

C24H26ClN3O2S — CID 170744559

IUPAC2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(s1)CC1(CCN(C(=O)c3ccc(Cl)c4cc[nH]c34)CC1)CC2=O
InChIInChI=1S/C24H26ClN3O2S/c1-23(2,3)22-27-20-17(29)12-24(13-18(20)31-22)7-10-28(11-8-24)21(30)15-4-5-16(25)14-6-9-26-19(14)15/h4-6,9,26H,7-8,10-13H2,1-3H3
InChIKeyLJCWAAQMVYLGQN-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.63
Rot. Bonds1

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

2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744559) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744559
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(s1)CC1(CCN(C(=O)c3ccc(Cl)c4cc[nH]c34)CC1)CC2=O
InChIInChI=1S/C24H26ClN3O2S/c1-23(2,3)22-27-20-17(29)12-24(13-18(20)31-22)7-10-28(11-8-24)21(30)15-4-5-16(25)14-6-9-26-19(14)15/h4-6,9,26H,7-8,10-13H2,1-3H3
InChIKeyLJCWAAQMVYLGQN-UHFFFAOYSA-N
XLogP5.63
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-1'-(7-chloro-1H-indole-4-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744590
2-tert-butyl-1'-(4-chloro-5-methyl-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744541
2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744528
2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 171416862
2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744639
2-tert-butyl-1'-methylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744564
2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744582
2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride
CID 170744678
2-tert-butyl-1'-(7-methoxy-3-methyl-2H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744723
tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
CID 170744613
2-tert-butyl-1'-(3,8-dimethoxyquinoline-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744646
(4-chloro-6-methyl-1H-pyrrolo[3,2-c]pyridin-7-yl)-piperidin-1-ylmethanone
CID 91443486

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744559) is 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is CC(C)(C)c1nc2c(s1)CC1(CCN(C(=O)c3ccc(Cl)c4cc[nH]c34)CC1)CC2=O.
What is the InChIKey of 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is LJCWAAQMVYLGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-23(2,3)22-27-20-17(29)12-24(13-18(20)31-22)7-10-28(11-8-24)21(30)15-4-5-16(25)14-6-9-26-19(14)15/h4-6,9,26H,7-8,10-13H2,1-3H3.
What are the key properties of 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 456.01 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(4-chloro-1H-indole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).