2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide

C30H41F3N6O4S — CID 58679175

IUPAC2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCCC1(C)C(=O)N(CC(=O)NCCN(C)C)CCN1C(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H41F3N6O4S/c1-8-29(5)26(42)38(18-23(40)34-13-14-37(6)7)15-16-39(29)25(41)19-17-22(28(2,3)4)44-24(19)36-27(43)35-21-12-10-9-11-20(21)30(31,32)33/h9-12,17H,8,13-16,18H2,1-7H3,(H,34,40)(H2,35,36,43)
InChIKeyQQDWZZYOKRVUCE-UHFFFAOYSA-N
MW638.76 g/mol
LogP4.84
Rot. Bonds9

About 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 58679175) has the molecular formula C30H41F3N6O4S and a molecular weight of 638.76 g/mol. Its IUPAC name is 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID58679175
Molecular FormulaC30H41F3N6O4S
Molecular Weight638.76 g/mol
Exact Mass638.29
IUPAC Name2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCCC1(C)C(=O)N(CC(=O)NCCN(C)C)CCN1C(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H41F3N6O4S/c1-8-29(5)26(42)38(18-23(40)34-13-14-37(6)7)15-16-39(29)25(41)19-17-22(28(2,3)4)44-24(19)36-27(43)35-21-12-10-9-11-20(21)30(31,32)33/h9-12,17H,8,13-16,18H2,1-7H3,(H,34,40)(H2,35,36,43)
InChIKeyQQDWZZYOKRVUCE-UHFFFAOYSA-N
XLogP4.84
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.76
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide with MolForge

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Related Compounds

2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 58679218
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea
CID 58679415
1-N-[2-(dimethylamino)ethyl]-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053233
N-[3-(N-methylanilino)propyl]-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 30964057
2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-N-propylacetamide
CID 30963694
1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 44817857
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea
CID 58679189
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
N-(2-tert-butylphenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 108994503
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 108994643
1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea
CID 143240910
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-piperidin-1-ylacetamide
CID 27100580

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 58679175) is 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is CCC1(C)C(=O)N(CC(=O)NCCN(C)C)CCN1C(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is QQDWZZYOKRVUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N6O4S/c1-8-29(5)26(42)38(18-23(40)34-13-14-37(6)7)15-16-39(29)25(41)19-17-22(28(2,3)4)44-24(19)36-27(43)35-21-12-10-9-11-20(21)30(31,32)33/h9-12,17H,8,13-16,18H2,1-7H3,(H,34,40)(H2,35,36,43).
What are the key properties of 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 638.76 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 58679175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).