1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

C16H28N2O3S — CID 56802799

IUPAC1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCC(O)CN1CCN(CC(O)COCc2cccs2)CC1C
InChIInChI=1S/C16H28N2O3S/c1-13-8-17(5-6-18(13)9-14(2)19)10-15(20)11-21-12-16-4-3-7-22-16/h3-4,7,13-15,19-20H,5-6,8-12H2,1-2H3
InChIKeyRTVRIDMAYUDNIG-UHFFFAOYSA-N
MW328.48 g/mol
LogP1.01
Rot. Bonds8

About 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 56802799) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID56802799
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCC(O)CN1CCN(CC(O)COCc2cccs2)CC1C
InChIInChI=1S/C16H28N2O3S/c1-13-8-17(5-6-18(13)9-14(2)19)10-15(20)11-21-12-16-4-3-7-22-16/h3-4,7,13-15,19-20H,5-6,8-12H2,1-2H3
InChIKeyRTVRIDMAYUDNIG-UHFFFAOYSA-N
XLogP1.01
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 56802799) is 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is CC(O)CN1CCN(CC(O)COCc2cccs2)CC1C.
What is the InChIKey of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is RTVRIDMAYUDNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-13-8-17(5-6-18(13)9-14(2)19)10-15(20)11-21-12-16-4-3-7-22-16/h3-4,7,13-15,19-20H,5-6,8-12H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 328.48 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 56802799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).