1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

C21H24N4O2 — CID 125175466

IUPAC1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
SMILESCc1cc2cc(NC(=O)N[C@H]3CCCN(Cc4cccnc4)C3)ccc2o1
InChIInChI=1S/C21H24N4O2/c1-15-10-17-11-18(6-7-20(17)27-15)23-21(26)24-19-5-3-9-25(14-19)13-16-4-2-8-22-12-16/h2,4,6-8,10-12,19H,3,5,9,13-14H2,1H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyIHXIWHWHPPXWRI-IBGZPJMESA-N
MW364.45 g/mol
LogP3.92
Rot. Bonds4

About 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea (PubChem CID 125175466) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
PubChem CID125175466
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
SMILESCc1cc2cc(NC(=O)N[C@H]3CCCN(Cc4cccnc4)C3)ccc2o1
InChIInChI=1S/C21H24N4O2/c1-15-10-17-11-18(6-7-20(17)27-15)23-21(26)24-19-5-3-9-25(14-19)13-16-4-2-8-22-12-16/h2,4,6-8,10-12,19H,3,5,9,13-14H2,1H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyIHXIWHWHPPXWRI-IBGZPJMESA-N
XLogP3.92
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 125440680
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 125165036
1,5-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrazole-3-carboxamide
CID 172900155
(2R)-N-(2-methyl-1-benzofuran-5-yl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 97275123
2-(2-methylphenyl)sulfanyl-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 124749391
2-(5-amino-3-methylpyrazol-1-yl)-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 124753575
2-(2,4-dimethoxyphenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 91831148
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 125173839
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 118794907
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 125173828
3,5-difluoro-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyridine-2-carboxamide
CID 91778553
2-chloro-6-fluoro-3-methyl-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]benzamide
CID 124758694

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea?
The IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea (CID 125175466) is 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea is Cc1cc2cc(NC(=O)N[C@H]3CCCN(Cc4cccnc4)C3)ccc2o1.
What is the InChIKey of 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea?
The InChIKey is IHXIWHWHPPXWRI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-10-17-11-18(6-7-20(17)27-15)23-21(26)24-19-5-3-9-25(14-19)13-16-4-2-8-22-12-16/h2,4,6-8,10-12,19H,3,5,9,13-14H2,1H3,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea?
1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea has a molecular weight of 364.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea is sourced from PubChem (CID 125175466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).