[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C25H38N2O4S — CID 6668205

IUPAC[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C25H38N2O4S/c1-2-30-25-21(7-6-15-28)22(19-10-16-32-18-19)17-23(31-25)24(29)27-13-8-20(9-14-27)26-11-4-3-5-12-26/h10,16-18,20-22,25,28H,2-9,11-15H2,1H3/t21-,22-,25-/m1/s1
InChIKeyIHYUAMMBBPYIHH-TZBSWOFLSA-N
MW462.66 g/mol
LogP3.97
Rot. Bonds8

About [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 6668205) has the molecular formula C25H38N2O4S and a molecular weight of 462.66 g/mol. Its IUPAC name is [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID6668205
Molecular FormulaC25H38N2O4S
Molecular Weight462.66 g/mol
Exact Mass462.26
IUPAC Name[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C25H38N2O4S/c1-2-30-25-21(7-6-15-28)22(19-10-16-32-18-19)17-23(31-25)24(29)27-13-8-20(9-14-27)26-11-4-3-5-12-26/h10,16-18,20-22,25,28H,2-9,11-15H2,1H3/t21-,22-,25-/m1/s1
InChIKeyIHYUAMMBBPYIHH-TZBSWOFLSA-N
XLogP3.97
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 6668205) is [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2ccsc2)[C@H]1CCCO.
What is the InChIKey of [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is IHYUAMMBBPYIHH-TZBSWOFLSA-N. The full InChI is InChI=1S/C25H38N2O4S/c1-2-30-25-21(7-6-15-28)22(19-10-16-32-18-19)17-23(31-25)24(29)27-13-8-20(9-14-27)26-11-4-3-5-12-26/h10,16-18,20-22,25,28H,2-9,11-15H2,1H3/t21-,22-,25-/m1/s1.
What are the key properties of [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 462.66 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 6668205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).