1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

C25H30N4O3S — CID 170744604

IUPAC1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)C)sc2C3)cc2c(C)nn(C)c12
InChIInChI=1S/C25H30N4O3S/c1-14(2)23-26-21-18(30)12-25(13-20(21)33-23)6-8-29(9-7-25)24(31)16-10-17-15(3)27-28(4)22(17)19(11-16)32-5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyOONVIRXBKNYADZ-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.52
Rot. Bonds3

About 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744604) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744604
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)C)sc2C3)cc2c(C)nn(C)c12
InChIInChI=1S/C25H30N4O3S/c1-14(2)23-26-21-18(30)12-25(13-20(21)33-23)6-8-29(9-7-25)24(31)16-10-17-15(3)27-28(4)22(17)19(11-16)32-5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyOONVIRXBKNYADZ-UHFFFAOYSA-N
XLogP4.52
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744604) is 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)C)sc2C3)cc2c(C)nn(C)c12.
What is the InChIKey of 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is OONVIRXBKNYADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-14(2)23-26-21-18(30)12-25(13-20(21)33-23)6-8-29(9-7-25)24(31)16-10-17-15(3)27-28(4)22(17)19(11-16)32-5/h10-11,14H,6-9,12-13H2,1-5H3.
What are the key properties of 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 466.61 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-methoxy-1,3-dimethylindazole-5-carbonyl)-2-propan-2-ylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).