N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide

C18H20F3N3O2S — CID 165433346

IUPACN-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide
SMILESO=C(NCC1(F)CCN(c2nc3c(F)cc(F)cc3s2)CC1)C1CCOC1
InChIInChI=1S/C18H20F3N3O2S/c19-12-7-13(20)15-14(8-12)27-17(23-15)24-4-2-18(21,3-5-24)10-22-16(25)11-1-6-26-9-11/h7-8,11H,1-6,9-10H2,(H,22,25)
InChIKeyAMKSZDKWBKZMFK-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.04
Rot. Bonds4

About N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide

N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide (PubChem CID 165433346) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide
PubChem CID165433346
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC NameN-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide
SMILESO=C(NCC1(F)CCN(c2nc3c(F)cc(F)cc3s2)CC1)C1CCOC1
InChIInChI=1S/C18H20F3N3O2S/c19-12-7-13(20)15-14(8-12)27-17(23-15)24-4-2-18(21,3-5-24)10-22-16(25)11-1-6-26-9-11/h7-8,11H,1-6,9-10H2,(H,22,25)
InChIKeyAMKSZDKWBKZMFK-UHFFFAOYSA-N
XLogP3.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide?
The IUPAC name of N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide (CID 165433346) is N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide?
The canonical SMILES for N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide is O=C(NCC1(F)CCN(c2nc3c(F)cc(F)cc3s2)CC1)C1CCOC1.
What is the InChIKey of N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide?
The InChIKey is AMKSZDKWBKZMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c19-12-7-13(20)15-14(8-12)27-17(23-15)24-4-2-18(21,3-5-24)10-22-16(25)11-1-6-26-9-11/h7-8,11H,1-6,9-10H2,(H,22,25).
What are the key properties of N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide?
N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 165433346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).