3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol

C23H32N2O2S — CID 143916742

IUPAC3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(c2nc(C3=CC4=C(CC=C3)CCCCC4)cs2)CC1
InChIInChI=1S/C23H32N2O2S/c26-15-21(27)14-25-11-9-18(10-12-25)23-24-22(16-28-23)20-8-4-7-17-5-2-1-3-6-19(17)13-20/h4,8,13,16,18,21,26-27H,1-3,5-7,9-12,14-15H2
InChIKeyCSIPWYPEWUKMBJ-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.28
Rot. Bonds5

About 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol

3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol (PubChem CID 143916742) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol
PubChem CID143916742
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(c2nc(C3=CC4=C(CC=C3)CCCCC4)cs2)CC1
InChIInChI=1S/C23H32N2O2S/c26-15-21(27)14-25-11-9-18(10-12-25)23-24-22(16-28-23)20-8-4-7-17-5-2-1-3-6-19(17)13-20/h4,8,13,16,18,21,26-27H,1-3,5-7,9-12,14-15H2
InChIKeyCSIPWYPEWUKMBJ-UHFFFAOYSA-N
XLogP4.28
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol (CID 143916742) is 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol is OCC(O)CN1CCC(c2nc(C3=CC4=C(CC=C3)CCCCC4)cs2)CC1.
What is the InChIKey of 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is CSIPWYPEWUKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c26-15-21(27)14-25-11-9-18(10-12-25)23-24-22(16-28-23)20-8-4-7-17-5-2-1-3-6-19(17)13-20/h4,8,13,16,18,21,26-27H,1-3,5-7,9-12,14-15H2.
What are the key properties of 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol?
3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 400.59 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5,6,7,8,9,10-hexahydroheptalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 143916742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).