[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate

C20H24N2O2S — CID 11646122

IUPAC[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate
SMILESCc1ccc(CN(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)c2ccccc2)s1
InChIInChI=1S/C20H24N2O2S/c1-14-7-10-19(25-14)13-22(17-5-3-2-4-6-17)20(23)24-18-11-15-8-9-16(12-18)21-15/h2-7,10,15-16,18,21H,8-9,11-13H2,1H3/t15-,16+,18?
InChIKeyWHDUQUZYVANUAQ-BYICEURKSA-N
MW356.49 g/mol
LogP4.48
Rot. Bonds4

About [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate

[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate (PubChem CID 11646122) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate.

Molecular Properties

Compound Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate
PubChem CID11646122
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate
SMILESCc1ccc(CN(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)c2ccccc2)s1
InChIInChI=1S/C20H24N2O2S/c1-14-7-10-19(25-14)13-22(17-5-3-2-4-6-17)20(23)24-18-11-15-8-9-16(12-18)21-15/h2-7,10,15-16,18,21H,8-9,11-13H2,1H3/t15-,16+,18?
InChIKeyWHDUQUZYVANUAQ-BYICEURKSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate?
The IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate (CID 11646122) is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate.
What is the SMILES notation for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate?
The canonical SMILES for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate is Cc1ccc(CN(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)c2ccccc2)s1.
What is the InChIKey of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate?
The InChIKey is WHDUQUZYVANUAQ-BYICEURKSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14-7-10-19(25-14)13-22(17-5-3-2-4-6-17)20(23)24-18-11-15-8-9-16(12-18)21-15/h2-7,10,15-16,18,21H,8-9,11-13H2,1H3/t15-,16+,18?.
What are the key properties of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate?
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate has a molecular weight of 356.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate is sourced from PubChem (CID 11646122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).