2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone

C25H34N2O3S2 — CID 3832624

IUPAC2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)N3CCCCC3)c3nc(-c4ccsc4)sc3CC12
InChIInChI=1S/C25H34N2O3S2/c1-24-8-6-20(29)25(2,15-28)19(24)13-18-22(26-23(32-18)16-7-11-31-14-16)17(24)12-21(30)27-9-4-3-5-10-27/h7,11,14,17,19-20,28-29H,3-6,8-10,12-13,15H2,1-2H3
InChIKeyGXEPGARXZPNCBU-UHFFFAOYSA-N
MW474.69 g/mol
LogP4.69
Rot. Bonds4

About 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone (PubChem CID 3832624) has the molecular formula C25H34N2O3S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone
PubChem CID3832624
Molecular FormulaC25H34N2O3S2
Molecular Weight474.69 g/mol
Exact Mass474.20
IUPAC Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)N3CCCCC3)c3nc(-c4ccsc4)sc3CC12
InChIInChI=1S/C25H34N2O3S2/c1-24-8-6-20(29)25(2,15-28)19(24)13-18-22(26-23(32-18)16-7-11-31-14-16)17(24)12-21(30)27-9-4-3-5-10-27/h7,11,14,17,19-20,28-29H,3-6,8-10,12-13,15H2,1-2H3
InChIKeyGXEPGARXZPNCBU-UHFFFAOYSA-N
XLogP4.69
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone (CID 3832624) is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone is CC1(CO)C(O)CCC2(C)C(CC(=O)N3CCCCC3)c3nc(-c4ccsc4)sc3CC12.
What is the InChIKey of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is GXEPGARXZPNCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S2/c1-24-8-6-20(29)25(2,15-28)19(24)13-18-22(26-23(32-18)16-7-11-31-14-16)17(24)12-21(30)27-9-4-3-5-10-27/h7,11,14,17,19-20,28-29H,3-6,8-10,12-13,15H2,1-2H3.
What are the key properties of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone?
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 474.69 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 3832624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).