tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate

C25H27FN4O2S2 — CID 147432368

IUPACtert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27FN4O2S2/c1-14-16(6-5-9-30(14)24(31)32-25(2,3)4)21-11-17-22(18(26)12-27-23(17)34-21)29-15-7-8-20-19(10-15)28-13-33-20/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,29)
InChIKeyDUPDRMDPDPJBMC-UHFFFAOYSA-N
MW498.65 g/mol
LogP7.29
Rot. Bonds3

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

tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 147432368) has the molecular formula C25H27FN4O2S2 and a molecular weight of 498.65 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
PubChem CID147432368
Molecular FormulaC25H27FN4O2S2
Molecular Weight498.65 g/mol
Exact Mass498.16
IUPAC Nametert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27FN4O2S2/c1-14-16(6-5-9-30(14)24(31)32-25(2,3)4)21-11-17-22(18(26)12-27-23(17)34-21)29-15-7-8-20-19(10-15)28-13-33-20/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,29)
InChIKeyDUPDRMDPDPJBMC-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (CID 147432368) is tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is DUPDRMDPDPJBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S2/c1-14-16(6-5-9-30(14)24(31)32-25(2,3)4)21-11-17-22(18(26)12-27-23(17)34-21)29-15-7-8-20-19(10-15)28-13-33-20/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[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 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 147432368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).