1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea

C22H28N4O3 — CID 126825556

IUPAC1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea
SMILESCc1c([C@@H](C)NC(=O)NC[C@@H]2CCCO[C@H]2c2ccnn2C)oc2ccccc12
InChIInChI=1S/C22H28N4O3/c1-14-17-8-4-5-9-19(17)29-20(14)15(2)25-22(27)23-13-16-7-6-12-28-21(16)18-10-11-24-26(18)3/h4-5,8-11,15-16,21H,6-7,12-13H2,1-3H3,(H2,23,25,27)/t15-,16+,21-/m1/s1
InChIKeyLBLFTCSGFNRIFU-VWKPWSFCSA-N
MW396.49 g/mol
LogP4.00
Rot. Bonds5

About 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea

1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea (PubChem CID 126825556) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea
PubChem CID126825556
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea
SMILESCc1c([C@@H](C)NC(=O)NC[C@@H]2CCCO[C@H]2c2ccnn2C)oc2ccccc12
InChIInChI=1S/C22H28N4O3/c1-14-17-8-4-5-9-19(17)29-20(14)15(2)25-22(27)23-13-16-7-6-12-28-21(16)18-10-11-24-26(18)3/h4-5,8-11,15-16,21H,6-7,12-13H2,1-3H3,(H2,23,25,27)/t15-,16+,21-/m1/s1
InChIKeyLBLFTCSGFNRIFU-VWKPWSFCSA-N
XLogP4.00
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea with MolForge

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Related Compounds

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
CID 100844722
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(2-methyloxan-4-yl)urea
CID 166533084
2,2-dicyclopropyl-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]acetamide
CID 127969351
1-[[(2R,3R)-2-phenyloxan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 124832309
5-methyl-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1,3,4-oxadiazol-2-amine
CID 167940033
1-(1-ethylpiperidin-4-yl)-3-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532114
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)urea
CID 166280594
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 166532520
N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]oxane-4-carboxamide
CID 99833499
1-(2,5-dimethylpyrazol-3-yl)-3-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxan-3-yl]methyl]urea
CID 131961800
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 166532014
N-ethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]pyrrolidine-1-carboxamide
CID 166532637

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea?
The IUPAC name of 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea (CID 126825556) is 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea?
The canonical SMILES for 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea is Cc1c([C@@H](C)NC(=O)NC[C@@H]2CCCO[C@H]2c2ccnn2C)oc2ccccc12.
What is the InChIKey of 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea?
The InChIKey is LBLFTCSGFNRIFU-VWKPWSFCSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-17-8-4-5-9-19(17)29-20(14)15(2)25-22(27)23-13-16-7-6-12-28-21(16)18-10-11-24-26(18)3/h4-5,8-11,15-16,21H,6-7,12-13H2,1-3H3,(H2,23,25,27)/t15-,16+,21-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea?
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea has a molecular weight of 396.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]urea is sourced from PubChem (CID 126825556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).