(3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one

C25H25N3O4S — CID 67601132

IUPAC(3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one
SMILESCSCC[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)c1cccc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C25H25N3O4S/c1-33-15-12-23-25(30)26(17-18-6-3-2-4-7-18)13-14-27(23)24(29)22-9-5-8-19-16-20(28(31)32)10-11-21(19)22/h2-11,16,23H,12-15,17H2,1H3/t23-/m0/s1
InChIKeyVUOINAPEEVZJTC-QHCPKHFHSA-N
MW463.56 g/mol
LogP4.35
Rot. Bonds7

About (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one

(3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one (PubChem CID 67601132) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one
PubChem CID67601132
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name(3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one
SMILESCSCC[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)c1cccc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C25H25N3O4S/c1-33-15-12-23-25(30)26(17-18-6-3-2-4-7-18)13-14-27(23)24(29)22-9-5-8-19-16-20(28(31)32)10-11-21(19)22/h2-11,16,23H,12-15,17H2,1H3/t23-/m0/s1
InChIKeyVUOINAPEEVZJTC-QHCPKHFHSA-N
XLogP4.35
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one?
The IUPAC name of (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one (CID 67601132) is (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one is CSCC[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)c1cccc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one?
The InChIKey is VUOINAPEEVZJTC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-33-15-12-23-25(30)26(17-18-6-3-2-4-7-18)13-14-27(23)24(29)22-9-5-8-19-16-20(28(31)32)10-11-21(19)22/h2-11,16,23H,12-15,17H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one?
(3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one has a molecular weight of 463.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one is sourced from PubChem (CID 67601132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).