N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide

C23H22F3N5O4S — CID 158091741

IUPACN-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
SMILESCc1ncccc1-c1nnc(CC(=O)c2ccc(OC(F)(F)F)c(NC(=O)CN3CCOCC3)c2)s1
InChIInChI=1S/C23H22F3N5O4S/c1-14-16(3-2-6-27-14)22-30-29-21(36-22)12-18(32)15-4-5-19(35-23(24,25)26)17(11-15)28-20(33)13-31-7-9-34-10-8-31/h2-6,11H,7-10,12-13H2,1H3,(H,28,33)
InChIKeyFOELBCLLTOGBGU-UHFFFAOYSA-N
MW521.52 g/mol
LogP3.50
Rot. Bonds8

About N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide

N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide (PubChem CID 158091741) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
PubChem CID158091741
Molecular FormulaC23H22F3N5O4S
Molecular Weight521.52 g/mol
Exact Mass521.13
IUPAC NameN-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
SMILESCc1ncccc1-c1nnc(CC(=O)c2ccc(OC(F)(F)F)c(NC(=O)CN3CCOCC3)c2)s1
InChIInChI=1S/C23H22F3N5O4S/c1-14-16(3-2-6-27-14)22-30-29-21(36-22)12-18(32)15-4-5-19(35-23(24,25)26)17(11-15)28-20(33)13-31-7-9-34-10-8-31/h2-6,11H,7-10,12-13H2,1H3,(H,28,33)
InChIKeyFOELBCLLTOGBGU-UHFFFAOYSA-N
XLogP3.50
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 159006291
N-[5-[2-[4-(2-fluoro-3-pyridinyl)phenyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 160817530
N-[5-[2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 162116430
2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide
CID 147823861
N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118392601
2-morpholin-4-yl-N-[5-[2-(4-pyrimidin-5-ylphenyl)acetyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 160927857
1-morpholin-4-yl-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 149018821
ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
CID 160554145
3-[(2-morpholin-4-ylacetyl)amino]-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 118385736
2-[3-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 142796000
N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 161417298
[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate
CID 154038699

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide (CID 158091741) is N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide is Cc1ncccc1-c1nnc(CC(=O)c2ccc(OC(F)(F)F)c(NC(=O)CN3CCOCC3)c2)s1.
What is the InChIKey of N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is FOELBCLLTOGBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4S/c1-14-16(3-2-6-27-14)22-30-29-21(36-22)12-18(32)15-4-5-19(35-23(24,25)26)17(11-15)28-20(33)13-31-7-9-34-10-8-31/h2-6,11H,7-10,12-13H2,1H3,(H,28,33).
What are the key properties of N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide?
N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 521.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 158091741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).