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

C26H31N3O3S — CID 170744578

IUPAC2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c1ccn2C
InChIInChI=1S/C26H31N3O3S/c1-25(2,3)24-27-22-19(30)14-26(15-21(22)33-24)7-10-29(11-8-26)23(31)16-12-18-17(6-9-28(18)4)20(13-16)32-5/h6,9,12-13H,7-8,10-11,14-15H2,1-5H3
InChIKeyDKHHYKKNMOXFRX-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.99
Rot. Bonds2

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

2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744578) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744578
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c1ccn2C
InChIInChI=1S/C26H31N3O3S/c1-25(2,3)24-27-22-19(30)14-26(15-21(22)33-24)7-10-29(11-8-26)23(31)16-12-18-17(6-9-28(18)4)20(13-16)32-5/h6,9,12-13H,7-8,10-11,14-15H2,1-5H3
InChIKeyDKHHYKKNMOXFRX-UHFFFAOYSA-N
XLogP4.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744578) is 2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c1ccn2C.
What is the InChIKey of 2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is DKHHYKKNMOXFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-25(2,3)24-27-22-19(30)14-26(15-21(22)33-24)7-10-29(11-8-26)23(31)16-12-18-17(6-9-28(18)4)20(13-16)32-5/h6,9,12-13H,7-8,10-11,14-15H2,1-5H3.
What are the key properties of 2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 465.62 g/mol, XLogP of 4.99, 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'-(4-methoxy-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).