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

C25H28ClN3O2S — CID 170744639

IUPAC2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCn1ccc2c(Cl)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc21
InChIInChI=1S/C25H28ClN3O2S/c1-24(2,3)23-27-21-19(30)13-25(14-20(21)32-23)6-9-29(10-7-25)22(31)15-11-17(26)16-5-8-28(4)18(16)12-15/h5,8,11-12H,6-7,9-10,13-14H2,1-4H3
InChIKeyHZITWRDHJVGCTA-UHFFFAOYSA-N
MW470.04 g/mol
LogP5.64
Rot. Bonds1

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

2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744639) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744639
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC Name2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCn1ccc2c(Cl)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc21
InChIInChI=1S/C25H28ClN3O2S/c1-24(2,3)23-27-21-19(30)13-25(14-20(21)32-23)6-9-29(10-7-25)22(31)15-11-17(26)16-5-8-28(4)18(16)12-15/h5,8,11-12H,6-7,9-10,13-14H2,1-4H3
InChIKeyHZITWRDHJVGCTA-UHFFFAOYSA-N
XLogP5.64
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(4-chloro-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-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744639) is 2-tert-butyl-1'-(4-chloro-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-chloro-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-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is Cn1ccc2c(Cl)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc21.
What is the InChIKey of 2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is HZITWRDHJVGCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-24(2,3)23-27-21-19(30)13-25(14-20(21)32-23)6-9-29(10-7-25)22(31)15-11-17(26)16-5-8-28(4)18(16)12-15/h5,8,11-12H,6-7,9-10,13-14H2,1-4H3.
What are the key properties of 2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 470.04 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(4-chloro-1-methylindole-6-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).