(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C21H25NO4S — CID 6669383

IUPAC(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@@H](c2ccsc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C21H25NO4S/c23-9-4-5-10-25-20-13-18(17-8-11-27-15-17)12-19(26-20)21(24)22-14-16-6-2-1-3-7-16/h1-3,6-8,11-12,15,18,20,23H,4-5,9-10,13-14H2,(H,22,24)/t18-,20+/m1/s1
InChIKeyVJHNQRIINGUEKU-QUCCMNQESA-N
MW387.50 g/mol
LogP3.57
Rot. Bonds9

About (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669383) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669383
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@@H](c2ccsc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C21H25NO4S/c23-9-4-5-10-25-20-13-18(17-8-11-27-15-17)12-19(26-20)21(24)22-14-16-6-2-1-3-7-16/h1-3,6-8,11-12,15,18,20,23H,4-5,9-10,13-14H2,(H,22,24)/t18-,20+/m1/s1
InChIKeyVJHNQRIINGUEKU-QUCCMNQESA-N
XLogP3.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6666987
(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6669613
(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672029
(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23975630
4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3658083
4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3479328
(2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 11728973
(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669381
(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
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902826
(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669542
2-[2-(2-hydroxyethoxy)ethoxy]-N-(2-methoxyethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 4649119

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669383) is (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=C[C@@H](c2ccsc2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is VJHNQRIINGUEKU-QUCCMNQESA-N. The full InChI is InChI=1S/C21H25NO4S/c23-9-4-5-10-25-20-13-18(17-8-11-27-15-17)12-19(26-20)21(24)22-14-16-6-2-1-3-7-16/h1-3,6-8,11-12,15,18,20,23H,4-5,9-10,13-14H2,(H,22,24)/t18-,20+/m1/s1.
What are the key properties of (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 387.50 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).