(3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one

C24H30N2OS — CID 23661522

IUPAC(3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one
SMILESC=CCC[C@@H]1CCN(CCSc2ccccc2)C(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C24H30N2OS/c1-2-3-12-21-15-16-26(17-18-28-22-13-8-5-9-14-22)24(27)23(25-21)19-20-10-6-4-7-11-20/h2,4-11,13-14,21,23,25H,1,3,12,15-19H2/t21-,23+/m1/s1
InChIKeyCKTUVIYWYPYKHD-GGAORHGYSA-N
MW394.58 g/mol
LogP4.55
Rot. Bonds9

About (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one

(3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one (PubChem CID 23661522) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one
PubChem CID23661522
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name(3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one
SMILESC=CCC[C@@H]1CCN(CCSc2ccccc2)C(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C24H30N2OS/c1-2-3-12-21-15-16-26(17-18-28-22-13-8-5-9-14-22)24(27)23(25-21)19-20-10-6-4-7-11-20/h2,4-11,13-14,21,23,25H,1,3,12,15-19H2/t21-,23+/m1/s1
InChIKeyCKTUVIYWYPYKHD-GGAORHGYSA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one?
The IUPAC name of (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one (CID 23661522) is (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one is C=CCC[C@@H]1CCN(CCSc2ccccc2)C(=O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one?
The InChIKey is CKTUVIYWYPYKHD-GGAORHGYSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-2-3-12-21-15-16-26(17-18-28-22-13-8-5-9-14-22)24(27)23(25-21)19-20-10-6-4-7-11-20/h2,4-11,13-14,21,23,25H,1,3,12,15-19H2/t21-,23+/m1/s1.
What are the key properties of (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one?
(3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one has a molecular weight of 394.58 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-benzyl-5-but-3-enyl-1-(2-phenylsulfanylethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 23661522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).