(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide

C25H20ClF3N4OS2 — CID 2417942

IUPAC(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
SMILESCCc1ccc(Nc2nnc(S[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3)s2)cc1
InChIInChI=1S/C25H20ClF3N4OS2/c1-2-15-8-10-17(11-9-15)31-23-32-33-24(36-23)35-21(16-6-4-3-5-7-16)22(34)30-18-12-13-20(26)19(14-18)25(27,28)29/h3-14,21H,2H2,1H3,(H,30,34)(H,31,32)/t21-/m1/s1
InChIKeyDCXPVKOLDASBSB-OAQYLSRUSA-N
MW549.04 g/mol
LogP7.99
Rot. Bonds8

About (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide

(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (PubChem CID 2417942) has the molecular formula C25H20ClF3N4OS2 and a molecular weight of 549.04 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
PubChem CID2417942
Molecular FormulaC25H20ClF3N4OS2
Molecular Weight549.04 g/mol
Exact Mass548.07
IUPAC Name(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
SMILESCCc1ccc(Nc2nnc(S[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3)s2)cc1
InChIInChI=1S/C25H20ClF3N4OS2/c1-2-15-8-10-17(11-9-15)31-23-32-33-24(36-23)35-21(16-6-4-3-5-7-16)22(34)30-18-12-13-20(26)19(14-18)25(27,28)29/h3-14,21H,2H2,1H3,(H,30,34)(H,31,32)/t21-/m1/s1
InChIKeyDCXPVKOLDASBSB-OAQYLSRUSA-N
XLogP7.99
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.04
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155525163
2-chloro-6-fluoro-N-[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23936093
2-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2294706
1-(5-(Benzylthio)-1,3,4-thiadiazol-2-yl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea
CID 154574288
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(5-((4-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)urea
CID 154574315
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(5-((4-chlorobenzyl)thio)-1,3,4-thiadiazol-2-yl)urea
CID 154574316
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(5-((3-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)urea
CID 154574317
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(5-((3-chlorobenzyl)thio)-1,3,4-thiadiazol-2-yl)urea
CID 154574318
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(5-((2-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)urea
CID 154574325
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(5-((2,6-difluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)urea
CID 154574337
2-chloro-N-[5-({2-oxo-2-[3-(trifluoromethyl)anilino]ethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3474648
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-(2-phenylacetamido)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 4382564

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (CID 2417942) is (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is CCc1ccc(Nc2nnc(S[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3)s2)cc1.
What is the InChIKey of (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is DCXPVKOLDASBSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20ClF3N4OS2/c1-2-15-8-10-17(11-9-15)31-23-32-33-24(36-23)35-21(16-6-4-3-5-7-16)22(34)30-18-12-13-20(26)19(14-18)25(27,28)29/h3-14,21H,2H2,1H3,(H,30,34)(H,31,32)/t21-/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 549.04 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 2417942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).