(2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C20H29NO5S — CID 11728973

IUPAC(2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1=C[C@H](c2ccsc2)C[C@H](OCCCCO)O1
InChIInChI=1S/C20H29NO5S/c22-8-3-4-9-25-19-12-15(14-7-10-27-13-14)11-18(26-19)20(24)21-16-5-1-2-6-17(16)23/h7,10-11,13,15-17,19,22-23H,1-6,8-9,12H2,(H,21,24)/t15-,16-,17-,19+/m0/s1
InChIKeyLDILBVYNOGCNCY-LSTDLKDCSA-N
MW395.52 g/mol
LogP2.67
Rot. Bonds8

About (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 11728973) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID11728973
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name(2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1=C[C@H](c2ccsc2)C[C@H](OCCCCO)O1
InChIInChI=1S/C20H29NO5S/c22-8-3-4-9-25-19-12-15(14-7-10-27-13-14)11-18(26-19)20(24)21-16-5-1-2-6-17(16)23/h7,10-11,13,15-17,19,22-23H,1-6,8-9,12H2,(H,21,24)/t15-,16-,17-,19+/m0/s1
InChIKeyLDILBVYNOGCNCY-LSTDLKDCSA-N
XLogP2.67
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 11728973) is (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)C1=C[C@H](c2ccsc2)C[C@H](OCCCCO)O1.
What is the InChIKey of (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is LDILBVYNOGCNCY-LSTDLKDCSA-N. The full InChI is InChI=1S/C20H29NO5S/c22-8-3-4-9-25-19-12-15(14-7-10-27-13-14)11-18(26-19)20(24)21-16-5-1-2-6-17(16)23/h7,10-11,13,15-17,19,22-23H,1-6,8-9,12H2,(H,21,24)/t15-,16-,17-,19+/m0/s1.
What are the key properties of (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 395.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-hydroxybutoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 11728973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).