2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C19H36F2N4O2S2 — CID 175629695

IUPAC2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(C(=O)CN2C(C)CN(CC(F)(F)COS(C)=S)CC2C)CC1
InChIInChI=1S/C19H36F2N4O2S2/c1-15(2)23-6-8-24(9-7-23)18(26)12-25-16(3)10-22(11-17(25)4)13-19(20,21)14-27-29(5)28/h15-17H,6-14H2,1-5H3
InChIKeyUTBSCMAGQSJARH-UHFFFAOYSA-N
MW454.65 g/mol
LogP1.21
Rot. Bonds8

About 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 175629695) has the molecular formula C19H36F2N4O2S2 and a molecular weight of 454.65 g/mol. Its IUPAC name is 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID175629695
Molecular FormulaC19H36F2N4O2S2
Molecular Weight454.65 g/mol
Exact Mass454.22
IUPAC Name2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(C(=O)CN2C(C)CN(CC(F)(F)COS(C)=S)CC2C)CC1
InChIInChI=1S/C19H36F2N4O2S2/c1-15(2)23-6-8-24(9-7-23)18(26)12-25-16(3)10-22(11-17(25)4)13-19(20,21)14-27-29(5)28/h15-17H,6-14H2,1-5H3
InChIKeyUTBSCMAGQSJARH-UHFFFAOYSA-N
XLogP1.21
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.65
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371807
2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170529535
2-[4-(2,2-Difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 170569501
2-[4-(2,2-Difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175626909
2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175626914
2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 175635797

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 175629695) is 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CC(C)N1CCN(C(=O)CN2C(C)CN(CC(F)(F)COS(C)=S)CC2C)CC1.
What is the InChIKey of 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is UTBSCMAGQSJARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F2N4O2S2/c1-15(2)23-6-8-24(9-7-23)18(26)12-25-16(3)10-22(11-17(25)4)13-19(20,21)14-27-29(5)28/h15-17H,6-14H2,1-5H3.
What are the key properties of 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 454.65 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 175629695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).