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

C25H27FN4O2S2 — CID 147311924

IUPACtert-butyl (2R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27FN4O2S2/c1-14-15(6-5-11-30(14)24(31)32-25(2,3)4)20-12-16-17(9-10-27-23(16)34-20)29-18-7-8-19-22(21(18)26)28-13-33-19/h7-10,12-15H,5-6,11H2,1-4H3,(H,27,29)/t14-,15?/m1/s1
InChIKeyCYCVJAFKCBXVGM-GICMACPYSA-N
MW498.65 g/mol
LogP7.29
Rot. Bonds3

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

tert-butyl (2R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 147311924) has the molecular formula C25H27FN4O2S2 and a molecular weight of 498.65 g/mol. Its IUPAC name is tert-butyl (2R)-3-[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 (2R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
PubChem CID147311924
Molecular FormulaC25H27FN4O2S2
Molecular Weight498.65 g/mol
Exact Mass498.16
IUPAC Nametert-butyl (2R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27FN4O2S2/c1-14-15(6-5-11-30(14)24(31)32-25(2,3)4)20-12-16-17(9-10-27-23(16)34-20)29-18-7-8-19-22(21(18)26)28-13-33-19/h7-10,12-15H,5-6,11H2,1-4H3,(H,27,29)/t14-,15?/m1/s1
InChIKeyCYCVJAFKCBXVGM-GICMACPYSA-N
XLogP7.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11168093, Example 105
CID 147380397
US11168093, Example 75a
CID 148238722
US11168093, Example 46
CID 148442419
US11168093, Example 120a
CID 149061686
US11168093, Example 1
CID 149559960
US11168093, Example 67b
CID 146874306
US11168093, Example 67a
CID 146874307
US11168093, Example 68b
CID 146874309
US11168093, Example 68a
CID 146874312
US11168093, Example 94
CID 146926247
US11168093, Example 77
CID 147038750
US11168093, Example 14
CID 147157095

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[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 (2R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (CID 147311924) is tert-butyl (2R)-3-[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 (2R)-3-[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 (2R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is C[C@@H]1C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is CYCVJAFKCBXVGM-GICMACPYSA-N. The full InChI is InChI=1S/C25H27FN4O2S2/c1-14-15(6-5-11-30(14)24(31)32-25(2,3)4)20-12-16-17(9-10-27-23(16)34-20)29-18-7-8-19-22(21(18)26)28-13-33-19/h7-10,12-15H,5-6,11H2,1-4H3,(H,27,29)/t14-,15?/m1/s1.
What are the key properties of tert-butyl (2R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R)-3-[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 498.65 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[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 147311924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).