tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate

C24H27FN4O3S2 — CID 166922665

IUPACtert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
SMILESCOc1c(-c2nc3sc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3s2)cc2cn(C)nc2c1F
InChIInChI=1S/C24H27FN4O3S2/c1-24(2,3)32-23(30)29-8-6-13(7-9-29)16-11-17-22(33-16)26-21(34-17)15-10-14-12-28(4)27-19(14)18(25)20(15)31-5/h10-13H,6-9H2,1-5H3
InChIKeyRGMURILEQWNODJ-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.17
Rot. Bonds3

About tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate (PubChem CID 166922665) has the molecular formula C24H27FN4O3S2 and a molecular weight of 502.64 g/mol. Its IUPAC name is tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
PubChem CID166922665
Molecular FormulaC24H27FN4O3S2
Molecular Weight502.64 g/mol
Exact Mass502.15
IUPAC Nametert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
SMILESCOc1c(-c2nc3sc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3s2)cc2cn(C)nc2c1F
InChIInChI=1S/C24H27FN4O3S2/c1-24(2,3)32-23(30)29-8-6-13(7-9-29)16-11-17-22(33-16)26-21(34-17)15-10-14-12-28(4)27-19(14)18(25)20(15)31-5/h10-13H,6-9H2,1-5H3
InChIKeyRGMURILEQWNODJ-UHFFFAOYSA-N
XLogP6.17
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate (CID 166922665) is tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate is COc1c(-c2nc3sc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3s2)cc2cn(C)nc2c1F.
What is the InChIKey of tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is RGMURILEQWNODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S2/c1-24(2,3)32-23(30)29-8-6-13(7-9-29)16-11-17-22(33-16)26-21(34-17)15-10-14-12-28(4)27-19(14)18(25)20(15)31-5/h10-13H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(7-fluoro-6-methoxy-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166922665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).