N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide

C18H22F2N4O2S — CID 139004822

IUPACN-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide
SMILESCC(c1ccsc1)N1CCN(C(=O)Nc2cccc(OCC(F)F)n2)CC1
InChIInChI=1S/C18H22F2N4O2S/c1-13(14-5-10-27-12-14)23-6-8-24(9-7-23)18(25)22-16-3-2-4-17(21-16)26-11-15(19)20/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,21,22,25)
InChIKeyYCAVZFYJISYDGL-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.70
Rot. Bonds6

About N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide

N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide (PubChem CID 139004822) has the molecular formula C18H22F2N4O2S and a molecular weight of 396.46 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide
PubChem CID139004822
Molecular FormulaC18H22F2N4O2S
Molecular Weight396.46 g/mol
Exact Mass396.14
IUPAC NameN-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide
SMILESCC(c1ccsc1)N1CCN(C(=O)Nc2cccc(OCC(F)F)n2)CC1
InChIInChI=1S/C18H22F2N4O2S/c1-13(14-5-10-27-12-14)23-6-8-24(9-7-23)18(25)22-16-3-2-4-17(21-16)26-11-15(19)20/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,21,22,25)
InChIKeyYCAVZFYJISYDGL-UHFFFAOYSA-N
XLogP3.70
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide (CID 139004822) is N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide is CC(c1ccsc1)N1CCN(C(=O)Nc2cccc(OCC(F)F)n2)CC1.
What is the InChIKey of N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide?
The InChIKey is YCAVZFYJISYDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2S/c1-13(14-5-10-27-12-14)23-6-8-24(9-7-23)18(25)22-16-3-2-4-17(21-16)26-11-15(19)20/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,21,22,25).
What are the key properties of N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide?
N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-(1-thiophen-3-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 139004822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).