1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea

C21H26N4O4S — CID 59615766

About 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea

1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 59615766) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
• PubChem CID: 59615766
• Molecular Formula: C21H26N4O4S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.17
• IUPAC Name: 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
• SMILES: COc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1OC
• InChI: InChI=1S/C21H26N4O4S/c1-13(29-12-15-5-6-15)10-23-20(26)25-21-24-14(2)18(30-21)8-7-16-9-17(27-3)19(28-4)22-11-16/h9,11,13,15H,5-6,10,12H2,1-4H3,(H2,23,24,25,26)/t13-/m0/s1
• InChIKey: NCJQALSRRBODLW-ZDUSSCGKSA-N
• XLogP: 3.20
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (CID 59615766) is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is COc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1OC.

What is the InChIKey of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?

The InChIKey is NCJQALSRRBODLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-13(29-12-15-5-6-15)10-23-20(26)25-21-24-14(2)18(30-21)8-7-16-9-17(27-3)19(28-4)22-11-16/h9,11,13,15H,5-6,10,12H2,1-4H3,(H2,23,24,25,26)/t13-/m0/s1.

What are the key properties of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?

1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 430.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).