(2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C18H23N3O4S — CID 6672171

IUPAC(2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1cnc[nH]1)C1=C[C@H](c2ccsc2)C[C@H](OCCCO)O1
InChIInChI=1S/C18H23N3O4S/c22-5-1-6-24-17-9-14(13-3-7-26-11-13)8-16(25-17)18(23)20-4-2-15-10-19-12-21-15/h3,7-8,10-12,14,17,22H,1-2,4-6,9H2,(H,19,21)(H,20,23)/t14-,17+/m0/s1
InChIKeyFRCXKJJVJVTBAX-WMLDXEAASA-N
MW377.47 g/mol
LogP1.94
Rot. Bonds9

About (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672171) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672171
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1cnc[nH]1)C1=C[C@H](c2ccsc2)C[C@H](OCCCO)O1
InChIInChI=1S/C18H23N3O4S/c22-5-1-6-24-17-9-14(13-3-7-26-11-13)8-16(25-17)18(23)20-4-2-15-10-19-12-21-15/h3,7-8,10-12,14,17,22H,1-2,4-6,9H2,(H,19,21)(H,20,23)/t14-,17+/m0/s1
InChIKeyFRCXKJJVJVTBAX-WMLDXEAASA-N
XLogP1.94
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
2-[2-(2-hydroxyethoxy)ethoxy]-N-(2-methoxyethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 4649119
(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6669613
(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23975630
(2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672156
(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672120
(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
(2R,4R)-N-cyclobutyl-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818351
(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672029
(2R,4R)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672185
(2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930846
(2R,4R)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902717

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672171) is (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCc1cnc[nH]1)C1=C[C@H](c2ccsc2)C[C@H](OCCCO)O1.
What is the InChIKey of (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is FRCXKJJVJVTBAX-WMLDXEAASA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-5-1-6-24-17-9-14(13-3-7-26-11-13)8-16(25-17)18(23)20-4-2-15-10-19-12-21-15/h3,7-8,10-12,14,17,22H,1-2,4-6,9H2,(H,19,21)(H,20,23)/t14-,17+/m0/s1.
What are the key properties of (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(3-hydroxypropoxy)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).