4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide

C21H22ClN5O6S — CID 163390884

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide (PubChem CID 163390884) has the molecular formula C21H22ClN5O6S and a molecular weight of 507.96 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide
• PubChem CID: 163390884
• Molecular Formula: C21H22ClN5O6S
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.10
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide
• SMILES: COCc1cc(-c2cc(Cl)ncc2OC)c(C(=O)Nc2nnc(OCC3COCCO3)s2)cn1
• InChI: InChI=1S/C21H22ClN5O6S/c1-29-9-12-5-14(15-6-18(22)24-8-17(15)30-2)16(7-23-12)19(28)25-20-26-27-21(34-20)33-11-13-10-31-3-4-32-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,25,26,28)
• InChIKey: NBGGGJOECRDHOA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 126.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide (CID 163390884) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide is COCc1cc(-c2cc(Cl)ncc2OC)c(C(=O)Nc2nnc(OCC3COCCO3)s2)cn1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide?

The InChIKey is NBGGGJOECRDHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O6S/c1-29-9-12-5-14(15-6-18(22)24-8-17(15)30-2)16(7-23-12)19(28)25-20-26-27-21(34-20)33-11-13-10-31-3-4-32-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,25,26,28).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide has a molecular weight of 507.96 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(1,4-dioxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]-6-(methoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 163390884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).