2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

C21H29F3N4O4S — CID 30634484

IUPAC2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H29F3N4O4S/c22-21(23,24)16-1-2-19(28-8-10-32-11-9-28)18(13-16)25-20(29)14-26-4-6-27(7-5-26)17-3-12-33(30,31)15-17/h1-2,13,17H,3-12,14-15H2,(H,25,29)/t17-/m0/s1
InChIKeyISODOTFZZBTHDW-KRWDZBQOSA-N
MW490.55 g/mol
LogP1.29
Rot. Bonds5

About 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 30634484) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID30634484
Molecular FormulaC21H29F3N4O4S
Molecular Weight490.55 g/mol
Exact Mass490.19
IUPAC Name2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H29F3N4O4S/c22-21(23,24)16-1-2-19(28-8-10-32-11-9-28)18(13-16)25-20(29)14-26-4-6-27(7-5-26)17-3-12-33(30,31)15-17/h1-2,13,17H,3-12,14-15H2,(H,25,29)/t17-/m0/s1
InChIKeyISODOTFZZBTHDW-KRWDZBQOSA-N
XLogP1.29
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352001
3-methylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 2541397
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24554961
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 42122691
N-(2-morpholin-4-ylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3717651
2-(2,3-dihydroindol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 4818454
2-(3-morpholin-4-ylpropylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3514571
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092
N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide
CID 22108504
2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 41093489
2-(4-methylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2161692
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16517343

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (CID 30634484) is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ISODOTFZZBTHDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29F3N4O4S/c22-21(23,24)16-1-2-19(28-8-10-32-11-9-28)18(13-16)25-20(29)14-26-4-6-27(7-5-26)17-3-12-33(30,31)15-17/h1-2,13,17H,3-12,14-15H2,(H,25,29)/t17-/m0/s1.
What are the key properties of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 490.55 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 30634484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).