(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C26H25N3O4S — CID 6669913

IUPAC(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C26H25N3O4S/c30-14-17-5-7-18(8-6-17)15-32-25-12-20(19-9-10-34-16-19)11-23(33-25)26(31)27-13-24-28-21-3-1-2-4-22(21)29-24/h1-11,16,20,25,30H,12-15H2,(H,27,31)(H,28,29)/t20-,25+/m0/s1
InChIKeyJOPIHMLPFJFSKW-NBGIEHNGSA-N
MW475.57 g/mol
LogP4.36
Rot. Bonds8

About (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669913) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669913
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C26H25N3O4S/c30-14-17-5-7-18(8-6-17)15-32-25-12-20(19-9-10-34-16-19)11-23(33-25)26(31)27-13-24-28-21-3-1-2-4-22(21)29-24/h1-11,16,20,25,30H,12-15H2,(H,27,31)(H,28,29)/t20-,25+/m0/s1
InChIKeyJOPIHMLPFJFSKW-NBGIEHNGSA-N
XLogP4.36
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (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) is (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-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-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is JOPIHMLPFJFSKW-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H25N3O4S/c30-14-17-5-7-18(8-6-17)15-32-25-12-20(19-9-10-34-16-19)11-23(33-25)26(31)27-13-24-28-21-3-1-2-4-22(21)29-24/h1-11,16,20,25,30H,12-15H2,(H,27,31)(H,28,29)/t20-,25+/m0/s1.
What are the key properties of (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).