N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H17F3N4O4S2 — CID 30084618

IUPACN-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)c1
InChIInChI=1S/C19H17F3N4O4S2/c1-28-13-7-8-15(29-2)14(9-13)24-16(27)10-31-18-26-25-17(32-18)23-11-3-5-12(6-4-11)30-19(20,21)22/h3-9H,10H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyKVGPVAGCPNLHTN-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.93
Rot. Bonds9

About N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 30084618) has the molecular formula C19H17F3N4O4S2 and a molecular weight of 486.50 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID30084618
Molecular FormulaC19H17F3N4O4S2
Molecular Weight486.50 g/mol
Exact Mass486.06
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)c1
InChIInChI=1S/C19H17F3N4O4S2/c1-28-13-7-8-15(29-2)14(9-13)24-16(27)10-31-18-26-25-17(32-18)23-11-3-5-12(6-4-11)30-19(20,21)22/h3-9H,10H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyKVGPVAGCPNLHTN-UHFFFAOYSA-N
XLogP4.93
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2689529
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754038
2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 44956454
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 40833039
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095
5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 40833094
2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833497
N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3613069
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55467963
N-cyclopropyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7561654
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16518917

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 30084618) is N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KVGPVAGCPNLHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S2/c1-28-13-7-8-15(29-2)14(9-13)24-16(27)10-31-18-26-25-17(32-18)23-11-3-5-12(6-4-11)30-19(20,21)22/h3-9H,10H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 486.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 30084618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).