N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide

C25H34N4O3S — CID 55966434

IUPACN-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1
InChIInChI=1S/C25H34N4O3S/c1-3-19(2)26-24(31)18-28-12-14-29(15-13-28)25(32)20-7-4-8-21(17-20)27-23(30)11-5-9-22-10-6-16-33-22/h4,6-8,10,16-17,19H,3,5,9,11-15,18H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyMKHLPMILWONCOR-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.38
Rot. Bonds10

About N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide

N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide (PubChem CID 55966434) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
PubChem CID55966434
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1
InChIInChI=1S/C25H34N4O3S/c1-3-19(2)26-24(31)18-28-12-14-29(15-13-28)25(32)20-7-4-8-21(17-20)27-23(30)11-5-9-22-10-6-16-33-22/h4,6-8,10,16-17,19H,3,5,9,11-15,18H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyMKHLPMILWONCOR-UHFFFAOYSA-N
XLogP3.38
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide with MolForge

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Related Compounds

N-[3-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55967041
N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55966949
N-[3-(4-aminopiperidine-1-carbonyl)phenyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119376176
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
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119412713
1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355077
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 119486542
N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723372
(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid
CID 119238490
N-(3-fluorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetamide
CID 9020329
N-[(2R)-butan-2-yl]-2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetamide
CID 32665716

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide (CID 55966434) is N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide is CCC(C)NC(=O)CN1CCN(C(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1.
What is the InChIKey of N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?
The InChIKey is MKHLPMILWONCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-3-19(2)26-24(31)18-28-12-14-29(15-13-28)25(32)20-7-4-8-21(17-20)27-23(30)11-5-9-22-10-6-16-33-22/h4,6-8,10,16-17,19H,3,5,9,11-15,18H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?
N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide has a molecular weight of 470.64 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 55966434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).