1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

C21H32N4O4S — CID 55914482

IUPAC1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H32N4O4S/c1-16(2)19(23-21(27)22-14-17-6-4-3-5-7-17)20(26)25-11-9-24(10-12-25)18-8-13-30(28,29)15-18/h3-7,16,18-19H,8-15H2,1-2H3,(H2,22,23,27)
InChIKeyIHTYXPYHDZLCLY-UHFFFAOYSA-N
MW436.58 g/mol
LogP0.84
Rot. Bonds6

About 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 55914482) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID55914482
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H32N4O4S/c1-16(2)19(23-21(27)22-14-17-6-4-3-5-7-17)20(26)25-11-9-24(10-12-25)18-8-13-30(28,29)15-18/h3-7,16,18-19H,8-15H2,1-2H3,(H2,22,23,27)
InChIKeyIHTYXPYHDZLCLY-UHFFFAOYSA-N
XLogP0.84
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942603
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
CID 55685241
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
CID 119637387
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348
1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
CID 119663275
1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 55706244
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 9284168
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108379
tert-butyl N-[(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-3-methylbutyl]carbamate
CID 99801264

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (CID 55914482) is 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is CC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is IHTYXPYHDZLCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-16(2)19(23-21(27)22-14-17-6-4-3-5-7-17)20(26)25-11-9-24(10-12-25)18-8-13-30(28,29)15-18/h3-7,16,18-19H,8-15H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 436.58 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 55914482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).