1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C23H25N3O2S — CID 95789313

About 1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 95789313) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 95789313
• Molecular Formula: C23H25N3O2S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.17
• IUPAC Name: 1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: Cc1csc(-c2ccc(NC(=O)N(CCO)[C@H]3CCCc4ccccc43)cc2)n1
• InChI: InChI=1S/C23H25N3O2S/c1-16-15-29-22(24-16)18-9-11-19(12-10-18)25-23(28)26(13-14-27)21-8-4-6-17-5-2-3-7-20(17)21/h2-3,5,7,9-12,15,21,27H,4,6,8,13-14H2,1H3,(H,25,28)/t21-/m0/s1
• InChIKey: HIHFLANSXHOMMZ-NRFANRHFSA-N
• XLogP: 5.02
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 95789313) is 1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

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

The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea is Cc1csc(-c2ccc(NC(=O)N(CCO)[C@H]3CCCc4ccccc43)cc2)n1.

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

The InChIKey is HIHFLANSXHOMMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-15-29-22(24-16)18-9-11-19(12-10-18)25-23(28)26(13-14-27)21-8-4-6-17-5-2-3-7-20(17)21/h2-3,5,7,9-12,15,21,27H,4,6,8,13-14H2,1H3,(H,25,28)/t21-/m0/s1.

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

1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 407.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 95789313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).