3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide

C20H21FN6O2S — CID 139369187

IUPAC3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide
SMILESO=C(NC1CCN(c2ncc(F)cn2)CC1)N1CC(Oc2cccc3ncsc23)C1
InChIInChI=1S/C20H21FN6O2S/c21-13-8-22-19(23-9-13)26-6-4-14(5-7-26)25-20(28)27-10-15(11-27)29-17-3-1-2-16-18(17)30-12-24-16/h1-3,8-9,12,14-15H,4-7,10-11H2,(H,25,28)
InChIKeyAIVKJCQRHCMLFW-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.67
Rot. Bonds4

About 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide

3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide (PubChem CID 139369187) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide
PubChem CID139369187
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide
SMILESO=C(NC1CCN(c2ncc(F)cn2)CC1)N1CC(Oc2cccc3ncsc23)C1
InChIInChI=1S/C20H21FN6O2S/c21-13-8-22-19(23-9-13)26-6-4-14(5-7-26)25-20(28)27-10-15(11-27)29-17-3-1-2-16-18(17)30-12-24-16/h1-3,8-9,12,14-15H,4-7,10-11H2,(H,25,28)
InChIKeyAIVKJCQRHCMLFW-UHFFFAOYSA-N
XLogP2.67
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide (CID 139369187) is 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide is O=C(NC1CCN(c2ncc(F)cn2)CC1)N1CC(Oc2cccc3ncsc23)C1.
What is the InChIKey of 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide?
The InChIKey is AIVKJCQRHCMLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c21-13-8-22-19(23-9-13)26-6-4-14(5-7-26)25-20(28)27-10-15(11-27)29-17-3-1-2-16-18(17)30-12-24-16/h1-3,8-9,12,14-15H,4-7,10-11H2,(H,25,28).
What are the key properties of 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide?
3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-7-yloxy)-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]azetidine-1-carboxamide is sourced from PubChem (CID 139369187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).