1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

C25H18F6N4O2S — CID 163196444

IUPAC1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](c1ccccc1)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C25H18F6N4O2S/c26-24(27,28)17-11-18(25(29,30)31)13-19(12-17)32-22(36)33-20(16-9-5-2-6-10-16)21-34-35-23(37-21)38-14-15-7-3-1-4-8-15/h1-13,20H,14H2,(H2,32,33,36)/t20-/m0/s1
InChIKeyBHTXRKYKSWDTRG-FQEVSTJZSA-N
MW552.50 g/mol
LogP7.31
Rot. Bonds7

About 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 163196444) has the molecular formula C25H18F6N4O2S and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
PubChem CID163196444
Molecular FormulaC25H18F6N4O2S
Molecular Weight552.50 g/mol
Exact Mass552.11
IUPAC Name1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](c1ccccc1)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C25H18F6N4O2S/c26-24(27,28)17-11-18(25(29,30)31)13-19(12-17)32-22(36)33-20(16-9-5-2-6-10-16)21-34-35-23(37-21)38-14-15-7-3-1-4-8-15/h1-13,20H,14H2,(H2,32,33,36)/t20-/m0/s1
InChIKeyBHTXRKYKSWDTRG-FQEVSTJZSA-N
XLogP7.31
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea (CID 163196444) is 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](c1ccccc1)c1nnc(SCc2ccccc2)o1.
What is the InChIKey of 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The InChIKey is BHTXRKYKSWDTRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H18F6N4O2S/c26-24(27,28)17-11-18(25(29,30)31)13-19(12-17)32-22(36)33-20(16-9-5-2-6-10-16)21-34-35-23(37-21)38-14-15-7-3-1-4-8-15/h1-13,20H,14H2,(H2,32,33,36)/t20-/m0/s1.
What are the key properties of 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 552.50 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 163196444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).