(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione

C20H22N2O3S — CID 10809178

IUPAC(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h2-10,17-18,26H,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyKIGOGXGZNGEPBS-ROUUACIJSA-N
MW370.47 g/mol
LogP2.06
Rot. Bonds6

About (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione

(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione (PubChem CID 10809178) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
PubChem CID10809178
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h2-10,17-18,26H,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyKIGOGXGZNGEPBS-ROUUACIJSA-N
XLogP2.06
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione (CID 10809178) is (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione is COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The InChIKey is KIGOGXGZNGEPBS-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h2-10,17-18,26H,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1.
What are the key properties of (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione has a molecular weight of 370.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 10809178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).