3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone

C19H20F2N2O2S — CID 119638226

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(OC(F)F)cc2)s1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H20F2N2O2S/c20-19(21)25-15-5-1-12(2-6-15)16-7-8-17(26-16)18(24)23-10-9-13-3-4-14(11-23)22-13/h1-2,5-8,13-14,19,22H,3-4,9-11H2
InChIKeyQSIDKGIMBWISTP-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.98
Rot. Bonds4

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone (PubChem CID 119638226) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone
PubChem CID119638226
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(OC(F)F)cc2)s1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H20F2N2O2S/c20-19(21)25-15-5-1-12(2-6-15)16-7-8-17(26-16)18(24)23-10-9-13-3-4-14(11-23)22-13/h1-2,5-8,13-14,19,22H,3-4,9-11H2
InChIKeyQSIDKGIMBWISTP-UHFFFAOYSA-N
XLogP3.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone with MolForge

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Related Compounds

[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]-piperazin-1-ylmethanone
CID 119402846
1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259014
[2-(aminomethyl)piperidin-1-yl]-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone
CID 119468773
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone
CID 81486182
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119635963
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119639248
[3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone
CID 119539267
5-[4-(difluoromethoxy)phenyl]-N-piperidin-4-yl-N-propylthiophene-2-carboxamide;hydrochloride
CID 119825454
(3-aminopiperidin-1-yl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone;hydrochloride
CID 119377231
5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl azide
CID 54562446
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 119636905
5-(4-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
CID 28941882

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone (CID 119638226) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone is O=C(c1ccc(-c2ccc(OC(F)F)cc2)s1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone?
The InChIKey is QSIDKGIMBWISTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c20-19(21)25-15-5-1-12(2-6-15)16-7-8-17(26-16)18(24)23-10-9-13-3-4-14(11-23)22-13/h1-2,5-8,13-14,19,22H,3-4,9-11H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone has a molecular weight of 378.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone is sourced from PubChem (CID 119638226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).