2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

C22H22F3N5O3S2 — CID 2099619

IUPAC2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1
InChIInChI=1S/C22H22F3N5O3S2/c1-32-18-5-3-2-4-15(18)27-20-28-29-21(35-20)34-13-19(31)26-16-12-14(22(23,24)25)6-7-17(16)30-8-10-33-11-9-30/h2-7,12H,8-11,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyNJJFZXBIRAMORK-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.88
Rot. Bonds8

About 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 2099619) has the molecular formula C22H22F3N5O3S2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID2099619
Molecular FormulaC22H22F3N5O3S2
Molecular Weight525.58 g/mol
Exact Mass525.11
IUPAC Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1
InChIInChI=1S/C22H22F3N5O3S2/c1-32-18-5-3-2-4-15(18)27-20-28-29-21(35-20)34-13-19(31)26-16-12-14(22(23,24)25)6-7-17(16)30-8-10-33-11-9-30/h2-7,12H,8-11,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyNJJFZXBIRAMORK-UHFFFAOYSA-N
XLogP4.88
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2439059
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 35657958
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
(2S)-2-(2-methoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40973577
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3987628
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1009399
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 36532977
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
1-[2-(2-methoxyphenoxy)ethyl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 55695449
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (CID 2099619) is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1.
What is the InChIKey of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NJJFZXBIRAMORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S2/c1-32-18-5-3-2-4-15(18)27-20-28-29-21(35-20)34-13-19(31)26-16-12-14(22(23,24)25)6-7-17(16)30-8-10-33-11-9-30/h2-7,12H,8-11,13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 525.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2099619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).