(2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C18H23N3O5S — CID 6672156

IUPAC(2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ncc[nH]1)C1=C[C@@H](c2ccsc2)C[C@@H](OCCOCCO)O1
InChIInChI=1S/C18H23N3O5S/c22-4-5-24-6-7-25-17-10-14(13-1-8-27-12-13)9-15(26-17)18(23)21-11-16-19-2-3-20-16/h1-3,8-9,12,14,17,22H,4-7,10-11H2,(H,19,20)(H,21,23)/t14-,17+/m1/s1
InChIKeyUQQILAGLAIPHPH-PBHICJAKSA-N
MW393.47 g/mol
LogP1.53
Rot. Bonds10

About (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672156) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672156
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name(2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ncc[nH]1)C1=C[C@@H](c2ccsc2)C[C@@H](OCCOCCO)O1
InChIInChI=1S/C18H23N3O5S/c22-4-5-24-6-7-25-17-10-14(13-1-8-27-12-13)9-15(26-17)18(23)21-11-16-19-2-3-20-16/h1-3,8-9,12,14,17,22H,4-7,10-11H2,(H,19,20)(H,21,23)/t14-,17+/m1/s1
InChIKeyUQQILAGLAIPHPH-PBHICJAKSA-N
XLogP1.53
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (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) is (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ncc[nH]1)C1=C[C@@H](c2ccsc2)C[C@@H](OCCOCCO)O1.
What is the InChIKey of (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UQQILAGLAIPHPH-PBHICJAKSA-N. The full InChI is InChI=1S/C18H23N3O5S/c22-4-5-24-6-7-25-17-10-14(13-1-8-27-12-13)9-15(26-17)18(23)21-11-16-19-2-3-20-16/h1-3,8-9,12,14,17,22H,4-7,10-11H2,(H,19,20)(H,21,23)/t14-,17+/m1/s1.
What are the key properties of (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(1H-imidazol-2-ylmethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).