4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C24H27ClN6O4S — CID 166162854

IUPAC4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCCN([C@@H]3CCOC3)C2)s1
InChIInChI=1S/C24H27ClN6O4S/c1-14-8-17(18-9-21(25)27-11-20(18)33-2)19(10-26-14)22(32)28-23-29-30-24(36-23)35-16-4-3-6-31(12-16)15-5-7-34-13-15/h8-11,15-16H,3-7,12-13H2,1-2H3,(H,28,29,32)/t15-,16+/m1/s1
InChIKeyIEQMWYUTDGVAMD-CVEARBPZSA-N
MW531.04 g/mol
LogP3.85
Rot. Bonds7

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

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 166162854) has the molecular formula C24H27ClN6O4S and a molecular weight of 531.04 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-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)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID166162854
Molecular FormulaC24H27ClN6O4S
Molecular Weight531.04 g/mol
Exact Mass530.15
IUPAC Name4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCCN([C@@H]3CCOC3)C2)s1
InChIInChI=1S/C24H27ClN6O4S/c1-14-8-17(18-9-21(25)27-11-20(18)33-2)19(10-26-14)22(32)28-23-29-30-24(36-23)35-16-4-3-6-31(12-16)15-5-7-34-13-15/h8-11,15-16H,3-7,12-13H2,1-2H3,(H,28,29,32)/t15-,16+/m1/s1
InChIKeyIEQMWYUTDGVAMD-CVEARBPZSA-N
XLogP3.85
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-1-[(3R)-oxolan-3-yl]piperidin-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)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 166162854) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-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)-1-[(3R)-oxolan-3-yl]piperidin-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)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCCN([C@@H]3CCOC3)C2)s1.
What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is IEQMWYUTDGVAMD-CVEARBPZSA-N. The full InChI is InChI=1S/C24H27ClN6O4S/c1-14-8-17(18-9-21(25)27-11-20(18)33-2)19(10-26-14)22(32)28-23-29-30-24(36-23)35-16-4-3-6-31(12-16)15-5-7-34-13-15/h8-11,15-16H,3-7,12-13H2,1-2H3,(H,28,29,32)/t15-,16+/m1/s1.
What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 531.04 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3S)-1-[(3R)-oxolan-3-yl]piperidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166162854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).