N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine

C25H26N6O3S2 — CID 67486618

IUPACN-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@@H]2OC(C)(C)OC2(C)C)ns1
InChIInChI=1S/C25H26N6O3S2/c1-15-17(9-8-12-26-15)32-18-13-16(35-19-10-6-7-11-27-19)14-28-21(18)29-23-30-22(31-36-23)20-24(2,3)34-25(4,5)33-20/h6-14,20H,1-5H3,(H,28,29,30,31)/t20-/m0/s1
InChIKeyXCIWGVIDSYSPMJ-FQEVSTJZSA-N
MW522.66 g/mol
LogP6.32
Rot. Bonds7

About N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine

N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine (PubChem CID 67486618) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine
PubChem CID67486618
Molecular FormulaC25H26N6O3S2
Molecular Weight522.66 g/mol
Exact Mass522.15
IUPAC NameN-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@@H]2OC(C)(C)OC2(C)C)ns1
InChIInChI=1S/C25H26N6O3S2/c1-15-17(9-8-12-26-15)32-18-13-16(35-19-10-6-7-11-27-19)14-28-21(18)29-23-30-22(31-36-23)20-24(2,3)34-25(4,5)33-20/h6-14,20H,1-5H3,(H,28,29,30,31)/t20-/m0/s1
InChIKeyXCIWGVIDSYSPMJ-FQEVSTJZSA-N
XLogP6.32
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine (CID 67486618) is N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine is Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@@H]2OC(C)(C)OC2(C)C)ns1.
What is the InChIKey of N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine?
The InChIKey is XCIWGVIDSYSPMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-15-17(9-8-12-26-15)32-18-13-16(35-19-10-6-7-11-27-19)14-28-21(18)29-23-30-22(31-36-23)20-24(2,3)34-25(4,5)33-20/h6-14,20H,1-5H3,(H,28,29,30,31)/t20-/m0/s1.
What are the key properties of N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine?
N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine has a molecular weight of 522.66 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 67486618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).