3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide

C21H25F3N6O4S — CID 122500892

IUPAC3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
SMILESO=C(CN1CCOCC1)Nc1cc(C(=O)Nc2nnc(N3CCCCC3)s2)ccc1OC(F)(F)F
InChIInChI=1S/C21H25F3N6O4S/c22-21(23,24)34-16-5-4-14(12-15(16)25-17(31)13-29-8-10-33-11-9-29)18(32)26-19-27-28-20(35-19)30-6-2-1-3-7-30/h4-5,12H,1-3,6-11,13H2,(H,25,31)(H,26,27,32)
InChIKeyUWQBWRCTVMOGEZ-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.95
Rot. Bonds7

About 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide

3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 122500892) has the molecular formula C21H25F3N6O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
PubChem CID122500892
Molecular FormulaC21H25F3N6O4S
Molecular Weight514.53 g/mol
Exact Mass514.16
IUPAC Name3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
SMILESO=C(CN1CCOCC1)Nc1cc(C(=O)Nc2nnc(N3CCCCC3)s2)ccc1OC(F)(F)F
InChIInChI=1S/C21H25F3N6O4S/c22-21(23,24)34-16-5-4-14(12-15(16)25-17(31)13-29-8-10-33-11-9-29)18(32)26-19-27-28-20(35-19)30-6-2-1-3-7-30/h4-5,12H,1-3,6-11,13H2,(H,25,31)(H,26,27,32)
InChIKeyUWQBWRCTVMOGEZ-UHFFFAOYSA-N
XLogP2.95
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 122500894
methyl 4-[5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
CID 122479840
3-[(2-morpholin-4-ylacetyl)amino]-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 118385736
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
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
N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385317
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 90462425
2-morpholin-4-yl-N-[5-[2-(4-pyrimidin-5-ylphenyl)acetyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 160927857
N-[5-(3-fluorophenyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385301
N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 159006291
N-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385278

Frequently Asked Questions

What is the IUPAC name of 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide (CID 122500892) is 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide is O=C(CN1CCOCC1)Nc1cc(C(=O)Nc2nnc(N3CCCCC3)s2)ccc1OC(F)(F)F.
What is the InChIKey of 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is UWQBWRCTVMOGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O4S/c22-21(23,24)34-16-5-4-14(12-15(16)25-17(31)13-29-8-10-33-11-9-29)18(32)26-19-27-28-20(35-19)30-6-2-1-3-7-30/h4-5,12H,1-3,6-11,13H2,(H,25,31)(H,26,27,32).
What are the key properties of 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide?
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 514.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122500892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).