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

C24H27ClN4O3S — CID 171416862

IUPAC2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-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)c2[nH]ncc2c1Cl
InChIInChI=1S/C24H27ClN4O3S/c1-23(2,3)22-27-20-15(30)10-24(11-17(20)33-22)5-7-29(8-6-24)21(31)13-9-16(32-4)18(25)14-12-26-28-19(13)14/h9,12H,5-8,10-11H2,1-4H3,(H,26,28)
InChIKeyAVJHCSXOLORRNA-UHFFFAOYSA-N
MW487.03 g/mol
LogP5.03
Rot. Bonds2

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

2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 171416862) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is 2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID171416862
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-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)c2[nH]ncc2c1Cl
InChIInChI=1S/C24H27ClN4O3S/c1-23(2,3)22-27-20-15(30)10-24(11-17(20)33-22)5-7-29(8-6-24)21(31)13-9-16(32-4)18(25)14-12-26-28-19(13)14/h9,12H,5-8,10-11H2,1-4H3,(H,26,28)
InChIKeyAVJHCSXOLORRNA-UHFFFAOYSA-N
XLogP5.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 55.03
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'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 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) is 2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-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-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-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)c2[nH]ncc2c1Cl.
What is the InChIKey of 2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is AVJHCSXOLORRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-23(2,3)22-27-20-15(30)10-24(11-17(20)33-22)5-7-29(8-6-24)21(31)13-9-16(32-4)18(25)14-12-26-28-19(13)14/h9,12H,5-8,10-11H2,1-4H3,(H,26,28).
What are the key properties of 2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 487.03 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(4-chloro-5-methoxy-1H-indazole-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 171416862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).