3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine

C21H22F2N6OS — CID 155230143

IUPAC3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
SMILESCc1cccnc1Nc1nc(-c2ccc(OC3CCN(C4CC4)CC3(F)F)cn2)ns1
InChIInChI=1S/C21H22F2N6OS/c1-13-3-2-9-24-18(13)26-20-27-19(28-31-20)16-7-6-15(11-25-16)30-17-8-10-29(14-4-5-14)12-21(17,22)23/h2-3,6-7,9,11,14,17H,4-5,8,10,12H2,1H3,(H,24,26,27,28)
InChIKeyRGRJMSQKRHACLZ-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.30
Rot. Bonds6

About 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine

3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine (PubChem CID 155230143) has the molecular formula C21H22F2N6OS and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
PubChem CID155230143
Molecular FormulaC21H22F2N6OS
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
SMILESCc1cccnc1Nc1nc(-c2ccc(OC3CCN(C4CC4)CC3(F)F)cn2)ns1
InChIInChI=1S/C21H22F2N6OS/c1-13-3-2-9-24-18(13)26-20-27-19(28-31-20)16-7-6-15(11-25-16)30-17-8-10-29(14-4-5-14)12-21(17,22)23/h2-3,6-7,9,11,14,17H,4-5,8,10,12H2,1H3,(H,24,26,27,28)
InChIKeyRGRJMSQKRHACLZ-UHFFFAOYSA-N
XLogP4.30
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine (CID 155230143) is 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine is Cc1cccnc1Nc1nc(-c2ccc(OC3CCN(C4CC4)CC3(F)F)cn2)ns1.
What is the InChIKey of 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RGRJMSQKRHACLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6OS/c1-13-3-2-9-24-18(13)26-20-27-19(28-31-20)16-7-6-15(11-25-16)30-17-8-10-29(14-4-5-14)12-21(17,22)23/h2-3,6-7,9,11,14,17H,4-5,8,10,12H2,1H3,(H,24,26,27,28).
What are the key properties of 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 444.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-cyclopropyl-3,3-difluoropiperidin-4-yl)oxy-2-pyridinyl]-N-(3-methyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 155230143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).