N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine

C21H21FN4S2 — CID 149061686

IUPACN-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C
InChIInChI=1S/C21H21FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,23,25)
InChIKeyQLZBJJROQIBXRI-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.99
Rot. Bonds3

About N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine (PubChem CID 149061686) has the molecular formula C21H21FN4S2 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine
PubChem CID149061686
Molecular FormulaC21H21FN4S2
Molecular Weight412.56 g/mol
Exact Mass412.12
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C
InChIInChI=1S/C21H21FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,23,25)
InChIKeyQLZBJJROQIBXRI-UHFFFAOYSA-N
XLogP5.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine (CID 149061686) is N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine is CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine?
The InChIKey is QLZBJJROQIBXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine has a molecular weight of 412.56 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 149061686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).