N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine

C22H23FN4S2 — CID 147157095

IUPACN-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCF
InChIInChI=1S/C22H23FN4S2/c1-14-16(3-2-9-27(14)10-7-23)21-12-17-18(6-8-24-22(17)29-21)26-15-4-5-20-19(11-15)25-13-28-20/h4-6,8,11-14,16H,2-3,7,9-10H2,1H3,(H,24,26)
InChIKeyBVCNJHUMKOVMPH-UHFFFAOYSA-N
MW426.59 g/mol
LogP6.19
Rot. Bonds5

About N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 147157095) has the molecular formula C22H23FN4S2 and a molecular weight of 426.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID147157095
Molecular FormulaC22H23FN4S2
Molecular Weight426.59 g/mol
Exact Mass426.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCF
InChIInChI=1S/C22H23FN4S2/c1-14-16(3-2-9-27(14)10-7-23)21-12-17-18(6-8-24-22(17)29-21)26-15-4-5-20-19(11-15)25-13-28-20/h4-6,8,11-14,16H,2-3,7,9-10H2,1H3,(H,24,26)
InChIKeyBVCNJHUMKOVMPH-UHFFFAOYSA-N
XLogP6.19
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.19
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-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine (CID 147157095) is N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCF.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is BVCNJHUMKOVMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4S2/c1-14-16(3-2-9-27(14)10-7-23)21-12-17-18(6-8-24-22(17)29-21)26-15-4-5-20-19(11-15)25-13-28-20/h4-6,8,11-14,16H,2-3,7,9-10H2,1H3,(H,24,26).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-[1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 426.59 g/mol, XLogP of 6.19, 5 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-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147157095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).