1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

C22H29N3OS — CID 1460925

About 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 1460925) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
• PubChem CID: 1460925
• Molecular Formula: C22H29N3OS
• Molecular Weight: 383.56 g/mol
• Exact Mass: 383.20
• IUPAC Name: 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
• SMILES: Cc1cc(C)cc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3Cc2cccs2)c1
• InChI: InChI=1S/C22H29N3OS/c1-15-9-16(2)11-17(10-15)23-22(26)24-18-12-19-5-3-6-20(13-18)25(19)14-21-7-4-8-27-21/h4,7-11,18-20H,3,5-6,12-14H2,1-2H3,(H2,23,24,26)/t18?,19-,20+
• InChIKey: OIPXEAXFOIYZCR-IHWFROFDSA-N
• XLogP: 5.07
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?

The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 1460925) is 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?

The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is Cc1cc(C)cc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3Cc2cccs2)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?

The InChIKey is OIPXEAXFOIYZCR-IHWFROFDSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-15-9-16(2)11-17(10-15)23-22(26)24-18-12-19-5-3-6-20(13-18)25(19)14-21-7-4-8-27-21/h4,7-11,18-20H,3,5-6,12-14H2,1-2H3,(H2,23,24,26)/t18?,19-,20+.

What are the key properties of 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?

1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 383.56 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 1460925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).