N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide

C20H21ClN6O3S — CID 155342604

About N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide

N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide (PubChem CID 155342604) has the molecular formula C20H21ClN6O3S and a molecular weight of 460.95 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide
• PubChem CID: 155342604
• Molecular Formula: C20H21ClN6O3S
• Molecular Weight: 460.95 g/mol
• Exact Mass: 460.11
• IUPAC Name: N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide
• SMILES: C[C@H]1COC[C@H](C)N1c1cnccc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1
• InChI: InChI=1S/C20H21ClN6O3S/c1-12-9-29-10-13(2)27(12)17-8-22-6-5-16(17)18(28)24-19-25-26-20(31-19)30-11-15-4-3-14(21)7-23-15/h3-8,12-13H,9-11H2,1-2H3,(H,24,25,28)/t12-,13-/m0/s1
• InChIKey: FFYHUXSJLSBMIM-STQMWFEESA-N
• XLogP: 3.43
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.95
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide?

The IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide (CID 155342604) is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide is C[C@H]1COC[C@H](C)N1c1cnccc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1.

What is the InChIKey of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide?

The InChIKey is FFYHUXSJLSBMIM-STQMWFEESA-N. The full InChI is InChI=1S/C20H21ClN6O3S/c1-12-9-29-10-13(2)27(12)17-8-22-6-5-16(17)18(28)24-19-25-26-20(31-19)30-11-15-4-3-14(21)7-23-15/h3-8,12-13H,9-11H2,1-2H3,(H,24,25,28)/t12-,13-/m0/s1.

What are the key properties of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide?

N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide has a molecular weight of 460.95 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 155342604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).