1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea

C22H29N3OS — CID 3217870

IUPAC1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCC(C)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C22H29N3OS/c1-15(2)16-5-7-17(8-6-16)23-22(26)24-18-12-19-9-10-20(13-18)25(19)14-21-4-3-11-27-21/h3-8,11,15,18-20H,9-10,12-14H2,1-2H3,(H2,23,24,26)
InChIKeyDNRIVSCUIOBPBE-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.19
Rot. Bonds5

About 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea

1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 3217870) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID3217870
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCC(C)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C22H29N3OS/c1-15(2)16-5-7-17(8-6-16)23-22(26)24-18-12-19-9-10-20(13-18)25(19)14-21-4-3-11-27-21/h3-8,11,15,18-20H,9-10,12-14H2,1-2H3,(H2,23,24,26)
InChIKeyDNRIVSCUIOBPBE-UHFFFAOYSA-N
XLogP5.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 3217870) is 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is CC(C)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2cccs2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is DNRIVSCUIOBPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-15(2)16-5-7-17(8-6-16)23-22(26)24-18-12-19-9-10-20(13-18)25(19)14-21-4-3-11-27-21/h3-8,11,15,18-20H,9-10,12-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 383.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 3217870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).