1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C24H26N6OS — CID 74736292

IUPAC1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCn1nc(-c2cccs2)cc1C1CN2CCC1CC2CNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H26N6OS/c1-29-22(12-21(28-29)23-6-3-9-32-23)20-15-30-8-7-17(20)11-19(30)14-26-24(31)27-18-5-2-4-16(10-18)13-25/h2-6,9-10,12,17,19-20H,7-8,11,14-15H2,1H3,(H2,26,27,31)
InChIKeyDBXATXJNECJWPG-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.02
Rot. Bonds5

About 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 74736292) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID74736292
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCn1nc(-c2cccs2)cc1C1CN2CCC1CC2CNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H26N6OS/c1-29-22(12-21(28-29)23-6-3-9-32-23)20-15-30-8-7-17(20)11-19(30)14-26-24(31)27-18-5-2-4-16(10-18)13-25/h2-6,9-10,12,17,19-20H,7-8,11,14-15H2,1H3,(H2,26,27,31)
InChIKeyDBXATXJNECJWPG-UHFFFAOYSA-N
XLogP4.02
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25388872
1-[[(2R,4R,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 163094630
1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163079199
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735593
N-[4-[[(2R,4R,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 163005716
1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 40779479
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 74735611
2-[1-[2-[[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 163154490
2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 40779359
[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate
CID 162795883
1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777330
1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74450937

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 74736292) is 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is Cn1nc(-c2cccs2)cc1C1CN2CCC1CC2CNC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is DBXATXJNECJWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-29-22(12-21(28-29)23-6-3-9-32-23)20-15-30-8-7-17(20)11-19(30)14-26-24(31)27-18-5-2-4-16(10-18)13-25/h2-6,9-10,12,17,19-20H,7-8,11,14-15H2,1H3,(H2,26,27,31).
What are the key properties of 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 446.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 74736292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).