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

C23H25ClN4O2S — CID 170744528

IUPAC2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(s1)CC1(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC1)CC2=O
InChIInChI=1S/C23H25ClN4O2S/c1-22(2,3)21-26-19-16(29)10-23(11-17(19)31-21)4-6-28(7-5-23)20(30)13-8-14-12-25-27-18(14)15(24)9-13/h8-9,12H,4-7,10-11H2,1-3H3,(H,25,27)
InChIKeyJWHDTKAEKGLUHJ-UHFFFAOYSA-N
MW457.00 g/mol
LogP5.02
Rot. Bonds1

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

2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744528) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744528
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(s1)CC1(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC1)CC2=O
InChIInChI=1S/C23H25ClN4O2S/c1-22(2,3)21-26-19-16(29)10-23(11-17(19)31-21)4-6-28(7-5-23)20(30)13-8-14-12-25-27-18(14)15(24)9-13/h8-9,12H,4-7,10-11H2,1-3H3,(H,25,27)
InChIKeyJWHDTKAEKGLUHJ-UHFFFAOYSA-N
XLogP5.02
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744528) is 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is CC(C)(C)c1nc2c(s1)CC1(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC1)CC2=O.
What is the InChIKey of 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is JWHDTKAEKGLUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-22(2,3)21-26-19-16(29)10-23(11-17(19)31-21)4-6-28(7-5-23)20(30)13-8-14-12-25-27-18(14)15(24)9-13/h8-9,12H,4-7,10-11H2,1-3H3,(H,25,27).
What are the key properties of 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 457.00 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).