8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid

C20H22F2N2O2S — CID 69438004

IUPAC8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid
SMILESO=C(O)N(CC1CC2CCC(C1)N2)c1sccc1Cc1cc(F)ccc1F
InChIInChI=1S/C20H22F2N2O2S/c21-15-1-4-18(22)14(10-15)9-13-5-6-27-19(13)24(20(25)26)11-12-7-16-2-3-17(8-12)23-16/h1,4-6,10,12,16-17,23H,2-3,7-9,11H2,(H,25,26)
InChIKeyHVFILUWZFHBJCR-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.63
Rot. Bonds5

About 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid

8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid (PubChem CID 69438004) has the molecular formula C20H22F2N2O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid
PubChem CID69438004
Molecular FormulaC20H22F2N2O2S
Molecular Weight392.47 g/mol
Exact Mass392.14
IUPAC Name8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid
SMILESO=C(O)N(CC1CC2CCC(C1)N2)c1sccc1Cc1cc(F)ccc1F
InChIInChI=1S/C20H22F2N2O2S/c21-15-1-4-18(22)14(10-15)9-13-5-6-27-19(13)24(20(25)26)11-12-7-16-2-3-17(8-12)23-16/h1,4-6,10,12,16-17,23H,2-3,7-9,11H2,(H,25,26)
InChIKeyHVFILUWZFHBJCR-UHFFFAOYSA-N
XLogP4.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid (CID 69438004) is 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid is O=C(O)N(CC1CC2CCC(C1)N2)c1sccc1Cc1cc(F)ccc1F.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid?
The InChIKey is HVFILUWZFHBJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2S/c21-15-1-4-18(22)14(10-15)9-13-5-6-27-19(13)24(20(25)26)11-12-7-16-2-3-17(8-12)23-16/h1,4-6,10,12,16-17,23H,2-3,7-9,11H2,(H,25,26).
What are the key properties of 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid?
8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid has a molecular weight of 392.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]carbamic acid is sourced from PubChem (CID 69438004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).