1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea

C16H20N4OS — CID 95934122

About 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea

1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea (PubChem CID 95934122) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea
• PubChem CID: 95934122
• Molecular Formula: C16H20N4OS
• Molecular Weight: 316.43 g/mol
• Exact Mass: 316.14
• IUPAC Name: 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea
• SMILES: Cc1csc([C@@H](NC(=O)NCc2ncccc2C)C2CC2)n1
• InChI: InChI=1S/C16H20N4OS/c1-10-4-3-7-17-13(10)8-18-16(21)20-14(12-5-6-12)15-19-11(2)9-22-15/h3-4,7,9,12,14H,5-6,8H2,1-2H3,(H2,18,20,21)/t14-/m0/s1
• InChIKey: GWRPHWTZNLSVNE-AWEZNQCLSA-N
• XLogP: 3.11
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.43
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea?

The IUPAC name of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea (CID 95934122) is 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea.

What is the SMILES notation for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea?

The canonical SMILES for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea is Cc1csc([C@@H](NC(=O)NCc2ncccc2C)C2CC2)n1.

What is the InChIKey of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea?

The InChIKey is GWRPHWTZNLSVNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-10-4-3-7-17-13(10)8-18-16(21)20-14(12-5-6-12)15-19-11(2)9-22-15/h3-4,7,9,12,14H,5-6,8H2,1-2H3,(H2,18,20,21)/t14-/m0/s1.

What are the key properties of 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea?

1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea has a molecular weight of 316.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 95934122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).