1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea

C22H26N4O2S — CID 24616049

IUPAC1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
SMILESCN(Cc1ccccc1N1CCCCC1)C(=O)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C22H26N4O2S/c1-25(15-17-8-3-4-9-19(17)26-11-5-2-6-12-26)22(27)23-14-18-16-28-21(24-18)20-10-7-13-29-20/h3-4,7-10,13,16H,2,5-6,11-12,14-15H2,1H3,(H,23,27)
InChIKeyTXLKDPWIVWBGFR-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.74
Rot. Bonds6

About 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea

1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea (PubChem CID 24616049) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
PubChem CID24616049
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
SMILESCN(Cc1ccccc1N1CCCCC1)C(=O)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C22H26N4O2S/c1-25(15-17-8-3-4-9-19(17)26-11-5-2-6-12-26)22(27)23-14-18-16-28-21(24-18)20-10-7-13-29-20/h3-4,7-10,13,16H,2,5-6,11-12,14-15H2,1H3,(H,23,27)
InChIKeyTXLKDPWIVWBGFR-UHFFFAOYSA-N
XLogP4.74
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea (CID 24616049) is 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea is CN(Cc1ccccc1N1CCCCC1)C(=O)NCc1coc(-c2cccs2)n1.
What is the InChIKey of 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The InChIKey is TXLKDPWIVWBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-25(15-17-8-3-4-9-19(17)26-11-5-2-6-12-26)22(27)23-14-18-16-28-21(24-18)20-10-7-13-29-20/h3-4,7-10,13,16H,2,5-6,11-12,14-15H2,1H3,(H,23,27).
What are the key properties of 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea has a molecular weight of 410.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 24616049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).