(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H23N3O6S — CID 10251614

IUPAC(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O
InChIInChI=1S/C19H23N3O6S/c1-19(16(17(24)25)22-14(23)11-15(22)29(19,27)28)18(26)21-9-7-20(8-10-21)12-13-5-3-2-4-6-13/h2-6,15-16H,7-12H2,1H3,(H,24,25)/t15?,16-,19+/m0/s1
InChIKeyLKNAJLNROQHRIH-UDGGGLCFSA-N
MW421.48 g/mol
LogP-0.47
Rot. Bonds4

About (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10251614) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10251614
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O
InChIInChI=1S/C19H23N3O6S/c1-19(16(17(24)25)22-14(23)11-15(22)29(19,27)28)18(26)21-9-7-20(8-10-21)12-13-5-3-2-4-6-13/h2-6,15-16H,7-12H2,1H3,(H,24,25)/t15?,16-,19+/m0/s1
InChIKeyLKNAJLNROQHRIH-UDGGGLCFSA-N
XLogP-0.47
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873171
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 134265080
(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
CID 94092803
(1-benzyl-4-phenylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 59395182
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 119399365
(4-benzylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone;dihydrochloride
CID 119826732
4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861688
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119399364
(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149453
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
4-benzyl-N-(1-benzyl-5-oxopyrrolidin-3-yl)piperazine-1-carboxamide
CID 108876487

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10251614) is (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O.
What is the InChIKey of (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LKNAJLNROQHRIH-UDGGGLCFSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-19(16(17(24)25)22-14(23)11-15(22)29(19,27)28)18(26)21-9-7-20(8-10-21)12-13-5-3-2-4-6-13/h2-6,15-16H,7-12H2,1H3,(H,24,25)/t15?,16-,19+/m0/s1.
What are the key properties of (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 421.48 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10251614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).