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

C27H34N4O3S — CID 170744648

IUPAC2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCCc1nn(C)c2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C27H34N4O3S/c1-7-18-17-12-16(13-20(34-6)23(17)30(5)29-18)24(33)31-10-8-27(9-11-31)14-19(32)22-21(15-27)35-25(28-22)26(2,3)4/h12-13H,7-11,14-15H2,1-6H3
InChIKeyNDFZOIUOPLCNCG-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.95
Rot. Bonds3

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

2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744648) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744648
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCCc1nn(C)c2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C27H34N4O3S/c1-7-18-17-12-16(13-20(34-6)23(17)30(5)29-18)24(33)31-10-8-27(9-11-31)14-19(32)22-21(15-27)35-25(28-22)26(2,3)4/h12-13H,7-11,14-15H2,1-6H3
InChIKeyNDFZOIUOPLCNCG-UHFFFAOYSA-N
XLogP4.95
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744648) is 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is CCc1nn(C)c2c(OC)cc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12.
What is the InChIKey of 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is NDFZOIUOPLCNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-7-18-17-12-16(13-20(34-6)23(17)30(5)29-18)24(33)31-10-8-27(9-11-31)14-19(32)22-21(15-27)35-25(28-22)26(2,3)4/h12-13H,7-11,14-15H2,1-6H3.
What are the key properties of 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 494.66 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(3-ethyl-7-methoxy-1-methylindazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).