tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate

C21H30ClN3O4S — CID 46511674

IUPACtert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30ClN3O4S/c1-21(2,3)29-20(28)25-12-10-24(11-13-25)19(27)17(9-14-30-4)23-18(26)15-7-5-6-8-16(15)22/h5-8,17H,9-14H2,1-4H3,(H,23,26)
InChIKeyQGDNAOSDQPREIC-UHFFFAOYSA-N
MW456.01 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate (PubChem CID 46511674) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
PubChem CID46511674
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC Nametert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30ClN3O4S/c1-21(2,3)29-20(28)25-12-10-24(11-13-25)19(27)17(9-14-30-4)23-18(26)15-7-5-6-8-16(15)22/h5-8,17H,9-14H2,1-4H3,(H,23,26)
InChIKeyQGDNAOSDQPREIC-UHFFFAOYSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46533009
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CID 55376070
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 54469285
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55953683
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
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CID 95270236
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25343255
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate (CID 46511674) is tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The InChIKey is QGDNAOSDQPREIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c1-21(2,3)29-20(28)25-12-10-24(11-13-25)19(27)17(9-14-30-4)23-18(26)15-7-5-6-8-16(15)22/h5-8,17H,9-14H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate has a molecular weight of 456.01 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46511674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).