1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

C22H29N3O2S — CID 1460931

IUPAC1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCCOc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3Cc2cccs2)cc1
InChIInChI=1S/C22H29N3O2S/c1-2-27-20-10-8-16(9-11-20)23-22(26)24-17-13-18-5-3-6-19(14-17)25(18)15-21-7-4-12-28-21/h4,7-12,17-19H,2-3,5-6,13-15H2,1H3,(H2,23,24,26)/t17?,18-,19+
InChIKeySBOOOUKSUDFDPX-YQQQUEKLSA-N
MW399.56 g/mol
LogP4.85
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 1460931) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID1460931
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCCOc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3Cc2cccs2)cc1
InChIInChI=1S/C22H29N3O2S/c1-2-27-20-10-8-16(9-11-20)23-22(26)24-17-13-18-5-3-6-19(14-17)25(18)15-21-7-4-12-28-21/h4,7-12,17-19H,2-3,5-6,13-15H2,1H3,(H2,23,24,26)/t17?,18-,19+
InChIKeySBOOOUKSUDFDPX-YQQQUEKLSA-N
XLogP4.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217294
1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460936
1-(4-ethoxyphenyl)-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467063
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
1-(4-methylsulfanylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 3217872
N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 1467158
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
N-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 3218195
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
CID 7403451
1-(4-ethoxyphenyl)-3-(oxolan-3-yl)urea
CID 115758908

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 1460931) is 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is CCOc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3Cc2cccs2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is SBOOOUKSUDFDPX-YQQQUEKLSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-2-27-20-10-8-16(9-11-20)23-22(26)24-17-13-18-5-3-6-19(14-17)25(18)15-21-7-4-12-28-21/h4,7-12,17-19H,2-3,5-6,13-15H2,1H3,(H2,23,24,26)/t17?,18-,19+.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 399.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 1460931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).