(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C25H25NO4S — CID 6666987

IUPAC(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C25H25NO4S/c27-15-19-6-8-20(9-7-19)16-29-24-13-22(21-10-11-31-17-21)12-23(30-24)25(28)26-14-18-4-2-1-3-5-18/h1-12,17,22,24,27H,13-16H2,(H,26,28)/t22-,24+/m0/s1
InChIKeyDEKKJXABRUZSJM-LADGPHEKSA-N
MW435.55 g/mol
LogP4.49
Rot. Bonds8

About (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6666987) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6666987
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C25H25NO4S/c27-15-19-6-8-20(9-7-19)16-29-24-13-22(21-10-11-31-17-21)12-23(30-24)25(28)26-14-18-4-2-1-3-5-18/h1-12,17,22,24,27H,13-16H2,(H,26,28)/t22-,24+/m0/s1
InChIKeyDEKKJXABRUZSJM-LADGPHEKSA-N
XLogP4.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669383
(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669913
(2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667239
(2R,4R)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667072
(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670468
(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986438
(2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668512
[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 6667190
(2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670572
(2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930824
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930736
4-(9H-fluoren-1-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 3269349

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6666987) is (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is DEKKJXABRUZSJM-LADGPHEKSA-N. The full InChI is InChI=1S/C25H25NO4S/c27-15-19-6-8-20(9-7-19)16-29-24-13-22(21-10-11-31-17-21)12-23(30-24)25(28)26-14-18-4-2-1-3-5-18/h1-12,17,22,24,27H,13-16H2,(H,26,28)/t22-,24+/m0/s1.
What are the key properties of (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6666987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).