2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

C19H37N3OS2 — CID 45222324

IUPAC2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
SMILESCC(C)N1CCC(N2CCN(C3CSCCSC3)CC2CCO)CC1
InChIInChI=1S/C19H37N3OS2/c1-16(2)20-6-3-17(4-7-20)22-9-8-21(13-18(22)5-10-23)19-14-24-11-12-25-15-19/h16-19,23H,3-15H2,1-2H3
InChIKeyAQZKWKJOKNBGCW-UHFFFAOYSA-N
MW387.66 g/mol
LogP2.08
Rot. Bonds5

About 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (PubChem CID 45222324) has the molecular formula C19H37N3OS2 and a molecular weight of 387.66 g/mol. Its IUPAC name is 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
PubChem CID45222324
Molecular FormulaC19H37N3OS2
Molecular Weight387.66 g/mol
Exact Mass387.24
IUPAC Name2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
SMILESCC(C)N1CCC(N2CCN(C3CSCCSC3)CC2CCO)CC1
InChIInChI=1S/C19H37N3OS2/c1-16(2)20-6-3-17(4-7-20)22-9-8-21(13-18(22)5-10-23)19-14-24-11-12-25-15-19/h16-19,23H,3-15H2,1-2H3
InChIKeyAQZKWKJOKNBGCW-UHFFFAOYSA-N
XLogP2.08
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.66
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (CID 45222324) is 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is CC(C)N1CCC(N2CCN(C3CSCCSC3)CC2CCO)CC1.
What is the InChIKey of 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The InChIKey is AQZKWKJOKNBGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3OS2/c1-16(2)20-6-3-17(4-7-20)22-9-8-21(13-18(22)5-10-23)19-14-24-11-12-25-15-19/h16-19,23H,3-15H2,1-2H3.
What are the key properties of 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol has a molecular weight of 387.66 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45222324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).