4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C22H22ClN5O4S — CID 166163416

IUPAC4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@]23CCOC3)s1
InChIInChI=1S/C22H22ClN5O4S/c1-12-7-13(14-8-18(23)25-10-16(14)30-2)15(9-24-12)19(29)26-20-27-28-21(33-20)32-17-3-4-22(17)5-6-31-11-22/h7-10,17H,3-6,11H2,1-2H3,(H,26,27,29)/t17-,22-/m0/s1
InChIKeyUWCXTCFPTHUBGA-JTSKRJEESA-N
MW487.97 g/mol
LogP4.17
Rot. Bonds6

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 166163416) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID166163416
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@]23CCOC3)s1
InChIInChI=1S/C22H22ClN5O4S/c1-12-7-13(14-8-18(23)25-10-16(14)30-2)15(9-24-12)19(29)26-20-27-28-21(33-20)32-17-3-4-22(17)5-6-31-11-22/h7-10,17H,3-6,11H2,1-2H3,(H,26,27,29)/t17-,22-/m0/s1
InChIKeyUWCXTCFPTHUBGA-JTSKRJEESA-N
XLogP4.17
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 166163416) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@]23CCOC3)s1.
What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is UWCXTCFPTHUBGA-JTSKRJEESA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-12-7-13(14-8-18(23)25-10-16(14)30-2)15(9-24-12)19(29)26-20-27-28-21(33-20)32-17-3-4-22(17)5-6-31-11-22/h7-10,17H,3-6,11H2,1-2H3,(H,26,27,29)/t17-,22-/m0/s1.
What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 487.97 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166163416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).