4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C26H30ClN5O3S — CID 163390709

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 163390709) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 163390709
• Molecular Formula: C26H30ClN5O3S
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.18
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(C2CCC2C[C@H]2CCOC2(C)C)s1
• InChI: InChI=1S/C26H30ClN5O3S/c1-14-9-18(19-11-22(27)29-13-21(19)34-4)20(12-28-14)23(33)30-25-32-31-24(36-25)17-6-5-15(17)10-16-7-8-35-26(16,2)3/h9,11-13,15-17H,5-8,10H2,1-4H3,(H,30,32,33)/t15?,16-,17?/m1/s1
• InChIKey: MQOMPXQDCFZSEC-AQFXKWCLSA-N
• XLogP: 5.92
• TPSA: 99.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 163390709) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(C2CCC2C[C@H]2CCOC2(C)C)s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is MQOMPXQDCFZSEC-AQFXKWCLSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-14-9-18(19-11-22(27)29-13-21(19)34-4)20(12-28-14)23(33)30-25-32-31-24(36-25)17-6-5-15(17)10-16-7-8-35-26(16,2)3/h9,11-13,15-17H,5-8,10H2,1-4H3,(H,30,32,33)/t15?,16-,17?/m1/s1.

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 528.08 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-[[(3S)-2,2-dimethyloxolan-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 163390709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).