N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C20H19F3N6O2S — CID 176862745

IUPACN-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@H](NC(=O)N1CC2CC1CN2c1ncc(-c2noc(C(F)(F)F)n2)s1)c1ccccc1
InChIInChI=1S/C20H19F3N6O2S/c1-11(12-5-3-2-4-6-12)25-18(30)28-9-14-7-13(28)10-29(14)19-24-8-15(32-19)16-26-17(31-27-16)20(21,22)23/h2-6,8,11,13-14H,7,9-10H2,1H3,(H,25,30)/t11-,13?,14?/m0/s1
InChIKeyGKBDNMXCGLBURH-XGNXJENSSA-N
MW464.47 g/mol
LogP3.95
Rot. Bonds4

About N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 176862745) has the molecular formula C20H19F3N6O2S and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID176862745
Molecular FormulaC20H19F3N6O2S
Molecular Weight464.47 g/mol
Exact Mass464.12
IUPAC NameN-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@H](NC(=O)N1CC2CC1CN2c1ncc(-c2noc(C(F)(F)F)n2)s1)c1ccccc1
InChIInChI=1S/C20H19F3N6O2S/c1-11(12-5-3-2-4-6-12)25-18(30)28-9-14-7-13(28)10-29(14)19-24-8-15(32-19)16-26-17(31-27-16)20(21,22)23/h2-6,8,11,13-14H,7,9-10H2,1H3,(H,25,30)/t11-,13?,14?/m0/s1
InChIKeyGKBDNMXCGLBURH-XGNXJENSSA-N
XLogP3.95
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 176862745) is N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is C[C@H](NC(=O)N1CC2CC1CN2c1ncc(-c2noc(C(F)(F)F)n2)s1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GKBDNMXCGLBURH-XGNXJENSSA-N. The full InChI is InChI=1S/C20H19F3N6O2S/c1-11(12-5-3-2-4-6-12)25-18(30)28-9-14-7-13(28)10-29(14)19-24-8-15(32-19)16-26-17(31-27-16)20(21,22)23/h2-6,8,11,13-14H,7,9-10H2,1H3,(H,25,30)/t11-,13?,14?/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-5-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 176862745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).