N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H29N3O5S2 — CID 51926685

IUPACN-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H29N3O5S2/c1-30-13-7-18(22-19(25)16-5-3-2-4-6-16)21(27)24-11-9-23(10-12-24)20(26)17-8-14-31(28,29)15-17/h2-6,17-18H,7-15H2,1H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyAWHIACSXDXWYFA-ZWKOTPCHSA-N
MW467.61 g/mol
LogP0.64
Rot. Bonds7

About N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 51926685) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID51926685
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC NameN-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H29N3O5S2/c1-30-13-7-18(22-19(25)16-5-3-2-4-6-16)21(27)24-11-9-23(10-12-24)20(26)17-8-14-31(28,29)15-17/h2-6,17-18H,7-15H2,1H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyAWHIACSXDXWYFA-ZWKOTPCHSA-N
XLogP0.64
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 46448850
6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174714
N-[4-methylsulfanyl-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]-3-nitrobenzamide
CID 55340269
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119517457
N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60552877
N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55341849
N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226245
N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55746092

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 51926685) is N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is AWHIACSXDXWYFA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-30-13-7-18(22-19(25)16-5-3-2-4-6-16)21(27)24-11-9-23(10-12-24)20(26)17-8-14-31(28,29)15-17/h2-6,17-18H,7-15H2,1H3,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 467.61 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 51926685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).