(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide

C21H27N3O4 — CID 129473378

IUPAC(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide
SMILESCOc1cc2c(cc1CNC(=O)[C@H]1CCO[C@@H]1c1cnn(C)c1C)O[C@@H](C)C2
InChIInChI=1S/C21H27N3O4/c1-12-7-14-8-18(26-4)15(9-19(14)28-12)10-22-21(25)16-5-6-27-20(16)17-11-23-24(3)13(17)2/h8-9,11-12,16,20H,5-7,10H2,1-4H3,(H,22,25)/t12-,16-,20-/m0/s1
InChIKeyXRAPUYYLXCFDKS-APXLUKDGSA-N
MW385.46 g/mol
LogP2.45
Rot. Bonds5

About (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide

(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide (PubChem CID 129473378) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide
PubChem CID129473378
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide
SMILESCOc1cc2c(cc1CNC(=O)[C@H]1CCO[C@@H]1c1cnn(C)c1C)O[C@@H](C)C2
InChIInChI=1S/C21H27N3O4/c1-12-7-14-8-18(26-4)15(9-19(14)28-12)10-22-21(25)16-5-6-27-20(16)17-11-23-24(3)13(17)2/h8-9,11-12,16,20H,5-7,10H2,1-4H3,(H,22,25)/t12-,16-,20-/m0/s1
InChIKeyXRAPUYYLXCFDKS-APXLUKDGSA-N
XLogP2.45
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]oxolane-3-carboxamide
CID 128970496
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-3-carboxamide
CID 128995898
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide
CID 166405428
(2R)-2-amino-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide;hydrochloride
CID 120873345
(2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 128998179
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)oxolane-3-carboxamide
CID 128973434
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
3-(furan-2-yl)-N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
CID 97237836
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N-propylacetamide
CID 78910509
4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119948541

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide (CID 129473378) is (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide is COc1cc2c(cc1CNC(=O)[C@H]1CCO[C@@H]1c1cnn(C)c1C)O[C@@H](C)C2.
What is the InChIKey of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide?
The InChIKey is XRAPUYYLXCFDKS-APXLUKDGSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-12-7-14-8-18(26-4)15(9-19(14)28-12)10-22-21(25)16-5-6-27-20(16)17-11-23-24(3)13(17)2/h8-9,11-12,16,20H,5-7,10H2,1-4H3,(H,22,25)/t12-,16-,20-/m0/s1.
What are the key properties of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide?
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 129473378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).