1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine

C18H19ClF2N4S — CID 78828428

IUPAC1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
SMILESFC(F)n1ccnc1CN1CCN(Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H19ClF2N4S/c19-17-13-3-1-2-4-14(13)26-15(17)11-23-7-9-24(10-8-23)12-16-22-5-6-25(16)18(20)21/h1-6,18H,7-12H2
InChIKeyBAINOXKNWYUKGH-UHFFFAOYSA-N
MW396.89 g/mol
LogP4.46
Rot. Bonds5

About 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine

1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine (PubChem CID 78828428) has the molecular formula C18H19ClF2N4S and a molecular weight of 396.89 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
PubChem CID78828428
Molecular FormulaC18H19ClF2N4S
Molecular Weight396.89 g/mol
Exact Mass396.10
IUPAC Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
SMILESFC(F)n1ccnc1CN1CCN(Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H19ClF2N4S/c19-17-13-3-1-2-4-14(13)26-15(17)11-23-7-9-24(10-8-23)12-16-22-5-6-25(16)18(20)21/h1-6,18H,7-12H2
InChIKeyBAINOXKNWYUKGH-UHFFFAOYSA-N
XLogP4.46
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine?
The IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine (CID 78828428) is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine?
The canonical SMILES for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine is FC(F)n1ccnc1CN1CCN(Cc2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine?
The InChIKey is BAINOXKNWYUKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4S/c19-17-13-3-1-2-4-14(13)26-15(17)11-23-7-9-24(10-8-23)12-16-22-5-6-25(16)18(20)21/h1-6,18H,7-12H2.
What are the key properties of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine?
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine has a molecular weight of 396.89 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine is sourced from PubChem (CID 78828428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).