1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea

C22H28N4OS — CID 74736401

IUPAC1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
SMILESO=C(NCC1CC2CCN1CC2CN1CCc2ccccc21)Nc1ccsc1
InChIInChI=1S/C22H28N4OS/c27-22(24-19-7-10-28-15-19)23-12-20-11-17-6-8-25(20)13-18(17)14-26-9-5-16-3-1-2-4-21(16)26/h1-4,7,10,15,17-18,20H,5-6,8-9,11-14H2,(H2,23,24,27)
InChIKeyVXWWQQQXNKCFCF-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.64
Rot. Bonds5

About 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea

1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea (PubChem CID 74736401) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
PubChem CID74736401
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
SMILESO=C(NCC1CC2CCN1CC2CN1CCc2ccccc21)Nc1ccsc1
InChIInChI=1S/C22H28N4OS/c27-22(24-19-7-10-28-15-19)23-12-20-11-17-6-8-25(20)13-18(17)14-26-9-5-16-3-1-2-4-21(16)26/h1-4,7,10,15,17-18,20H,5-6,8-9,11-14H2,(H2,23,24,27)
InChIKeyVXWWQQQXNKCFCF-UHFFFAOYSA-N
XLogP3.64
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 40777187
1-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780172
N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 74736107
1-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736389
1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 74736407
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380
1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162945188
1-[[5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736365
N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 25389258
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777171
1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796992
1-(3,5-dimethoxyphenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 11943322

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea (CID 74736401) is 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea is O=C(NCC1CC2CCN1CC2CN1CCc2ccccc21)Nc1ccsc1.
What is the InChIKey of 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The InChIKey is VXWWQQQXNKCFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c27-22(24-19-7-10-28-15-19)23-12-20-11-17-6-8-25(20)13-18(17)14-26-9-5-16-3-1-2-4-21(16)26/h1-4,7,10,15,17-18,20H,5-6,8-9,11-14H2,(H2,23,24,27).
What are the key properties of 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea has a molecular weight of 396.56 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 74736401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).