1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea

C20H22N4O2S — CID 169223227

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea (PubChem CID 169223227) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea
• PubChem CID: 169223227
• Molecular Formula: C20H22N4O2S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.15
• IUPAC Name: 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea
• SMILES: C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(C3=CCN(C)CC3)cc2)cs1
• InChI: InChI=1S/C20H22N4O2S/c1-3-19-22-18(13-27-19)23-20(26)21-17(12-25)16-6-4-14(5-7-16)15-8-10-24(2)11-9-15/h1,4-8,13,17,25H,9-12H2,2H3,(H2,21,23,26)/t17-/m0/s1
• InChIKey: GXAJIRUCQYZOTA-KRWDZBQOSA-N
• XLogP: 2.70
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea?

The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea (CID 169223227) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea.

What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea?

The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(C3=CCN(C)CC3)cc2)cs1.

What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea?

The InChIKey is GXAJIRUCQYZOTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-19-22-18(13-27-19)23-20(26)21-17(12-25)16-6-4-14(5-7-16)15-8-10-24(2)11-9-15/h1,4-8,13,17,25H,9-12H2,2H3,(H2,21,23,26)/t17-/m0/s1.

What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea?

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea has a molecular weight of 382.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea is sourced from PubChem (CID 169223227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).