N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide

C24H31N3O3S — CID 55966949

IUPACN-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1
InChIInChI=1S/C24H31N3O3S/c1-24(2,3)23(30)27-14-12-26(13-15-27)22(29)18-7-4-8-19(17-18)25-21(28)11-5-9-20-10-6-16-31-20/h4,6-8,10,16-17H,5,9,11-15H2,1-3H3,(H,25,28)
InChIKeyBDGYYRNIZKSFNO-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.04
Rot. Bonds6

About N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide

N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide (PubChem CID 55966949) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
PubChem CID55966949
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1
InChIInChI=1S/C24H31N3O3S/c1-24(2,3)23(30)27-14-12-26(13-15-27)22(29)18-7-4-8-19(17-18)25-21(28)11-5-9-20-10-6-16-31-20/h4,6-8,10,16-17H,5,9,11-15H2,1-3H3,(H,25,28)
InChIKeyBDGYYRNIZKSFNO-UHFFFAOYSA-N
XLogP4.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-aminopiperidine-1-carbonyl)phenyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119376176
N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55966434
N-[3-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55967041
N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-4-thiophen-2-ylbutanamide
CID 56551130
N-[3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55993255
1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355077
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119412713
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 119486542
N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55967328
N-(2-amino-2-methylpropyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119629762
N-(3-benzoylphenyl)-4-thiophen-2-ylbutanamide
CID 47092796
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55966910

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide (CID 55966949) is N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide is CC(C)(C)C(=O)N1CCN(C(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1.
What is the InChIKey of N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?
The InChIKey is BDGYYRNIZKSFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-24(2,3)23(30)27-14-12-26(13-15-27)22(29)18-7-4-8-19(17-18)25-21(28)11-5-9-20-10-6-16-31-20/h4,6-8,10,16-17H,5,9,11-15H2,1-3H3,(H,25,28).
What are the key properties of N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?
N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide has a molecular weight of 441.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 55966949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).