N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H15ClF3N5O2S2 — CID 647497

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)n1
InChIInChI=1S/C18H15ClF3N5O2S2/c1-9-5-10(2)24-16(23-9)30-8-15-26-27-17(29-15)31-7-14(28)25-13-6-11(18(20,21)22)3-4-12(13)19/h3-6H,7-8H2,1-2H3,(H,25,28)
InChIKeySYCJULUKASQSSB-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.17
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 647497) has the molecular formula C18H15ClF3N5O2S2 and a molecular weight of 489.93 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID647497
Molecular FormulaC18H15ClF3N5O2S2
Molecular Weight489.93 g/mol
Exact Mass489.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)n1
InChIInChI=1S/C18H15ClF3N5O2S2/c1-9-5-10(2)24-16(23-9)30-8-15-26-27-17(29-15)31-7-14(28)25-13-6-11(18(20,21)22)3-4-12(13)19/h3-6H,7-8H2,1-2H3,(H,25,28)
InChIKeySYCJULUKASQSSB-UHFFFAOYSA-N
XLogP5.17
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 647497) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)n1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SYCJULUKASQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S2/c1-9-5-10(2)24-16(23-9)30-8-15-26-27-17(29-15)31-7-14(28)25-13-6-11(18(20,21)22)3-4-12(13)19/h3-6H,7-8H2,1-2H3,(H,25,28).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 489.93 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 647497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).