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

C21H24N4OS — CID 1460936

IUPAC1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESN#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2cccs2)cc1
InChIInChI=1S/C21H24N4OS/c22-13-15-6-8-16(9-7-15)23-21(26)24-17-11-18-3-1-4-19(12-17)25(18)14-20-5-2-10-27-20/h2,5-10,17-19H,1,3-4,11-12,14H2,(H2,23,24,26)/t18-,19-/m1/s1
InChIKeyIGVGMJUCAUFERK-RTBURBONSA-N
MW380.52 g/mol
LogP4.33
Rot. Bonds4

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

1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 1460936) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID1460936
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESN#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2cccs2)cc1
InChIInChI=1S/C21H24N4OS/c22-13-15-6-8-16(9-7-15)23-21(26)24-17-11-18-3-1-4-19(12-17)25(18)14-20-5-2-10-27-20/h2,5-10,17-19H,1,3-4,11-12,14H2,(H2,23,24,26)/t18-,19-/m1/s1
InChIKeyIGVGMJUCAUFERK-RTBURBONSA-N
XLogP4.33
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460931
1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217294
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
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-cyanophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466932
1-(4-cyanophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466933
N-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 3218195
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
CID 7403451
1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea
CID 97311576

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 1460936) is 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)N3Cc2cccs2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is IGVGMJUCAUFERK-RTBURBONSA-N. The full InChI is InChI=1S/C21H24N4OS/c22-13-15-6-8-16(9-7-15)23-21(26)24-17-11-18-3-1-4-19(12-17)25(18)14-20-5-2-10-27-20/h2,5-10,17-19H,1,3-4,11-12,14H2,(H2,23,24,26)/t18-,19-/m1/s1.
What are the key properties of 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 380.52 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 1460936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).