tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate

C25H26F2N4O2S2 — CID 153073718

IUPACtert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4F)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26F2N4O2S2/c1-13-14(6-5-9-31(13)24(32)33-25(2,3)4)19-10-15-21(16(26)11-28-23(15)35-19)30-17-7-8-18-22(20(17)27)29-12-34-18/h7-8,10-14H,5-6,9H2,1-4H3,(H,28,30)
InChIKeyVLWDOYMIDYARJA-UHFFFAOYSA-N
MW516.64 g/mol
LogP7.43
Rot. Bonds3

About tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate

tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 153073718) has the molecular formula C25H26F2N4O2S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
PubChem CID153073718
Molecular FormulaC25H26F2N4O2S2
Molecular Weight516.64 g/mol
Exact Mass516.15
IUPAC Nametert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4F)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26F2N4O2S2/c1-13-14(6-5-9-31(13)24(32)33-25(2,3)4)19-10-15-21(16(26)11-28-23(15)35-19)30-17-7-8-18-22(20(17)27)29-12-34-18/h7-8,10-14H,5-6,9H2,1-4H3,(H,28,30)
InChIKeyVLWDOYMIDYARJA-UHFFFAOYSA-N
XLogP7.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (CID 153073718) is tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is CC1C(c2cc3c(Nc4ccc5scnc5c4F)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is VLWDOYMIDYARJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2S2/c1-13-14(6-5-9-31(13)24(32)33-25(2,3)4)19-10-15-21(16(26)11-28-23(15)35-19)30-17-7-8-18-22(20(17)27)29-12-34-18/h7-8,10-14H,5-6,9H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 7.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-fluoro-4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 153073718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).