N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

C20H25FN2O2S — CID 55949740

IUPACN-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NCC(c2ccc(F)cc2)N(C)C)c(C)s1
InChIInChI=1S/C20H25FN2O2S/c1-13-11-17(14(2)26-13)19(24)9-10-20(25)22-12-18(23(3)4)15-5-7-16(21)8-6-15/h5-8,11,18H,9-10,12H2,1-4H3,(H,22,25)
InChIKeyNODUKUYHHVMFSP-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.89
Rot. Bonds8

About N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (PubChem CID 55949740) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
PubChem CID55949740
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC NameN-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NCC(c2ccc(F)cc2)N(C)C)c(C)s1
InChIInChI=1S/C20H25FN2O2S/c1-13-11-17(14(2)26-13)19(24)9-10-20(25)22-12-18(23(3)4)15-5-7-16(21)8-6-15/h5-8,11,18H,9-10,12H2,1-4H3,(H,22,25)
InChIKeyNODUKUYHHVMFSP-UHFFFAOYSA-N
XLogP3.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 4808882
4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide
CID 8890852
4-(2,5-dimethylthiophen-3-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9416232
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24640133
1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469366
2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid
CID 120687425
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 110888816
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
CID 120811269
N-(2-aminoethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide;hydrochloride
CID 119383494
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 7495843
3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride
CID 120612427
4-(2,5-dimethylthiophen-3-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-oxobutanamide
CID 31556372

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (CID 55949740) is N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)NCC(c2ccc(F)cc2)N(C)C)c(C)s1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The InChIKey is NODUKUYHHVMFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-13-11-17(14(2)26-13)19(24)9-10-20(25)22-12-18(23(3)4)15-5-7-16(21)8-6-15/h5-8,11,18H,9-10,12H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide has a molecular weight of 376.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is sourced from PubChem (CID 55949740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).