4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one

C25H34N2OS — CID 24761311

IUPAC4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CSc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C25H34N2OS/c1-21(2)19-23(20-29-24-11-7-4-8-12-24)27-18-17-26(16-14-25(27)28)15-13-22-9-5-3-6-10-22/h3-12,21,23H,13-20H2,1-2H3/t23-/m0/s1
InChIKeyDSQFAZYFJURATO-QHCPKHFHSA-N
MW410.63 g/mol
LogP4.97
Rot. Bonds9

About 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one

4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one (PubChem CID 24761311) has the molecular formula C25H34N2OS and a molecular weight of 410.63 g/mol. Its IUPAC name is 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
PubChem CID24761311
Molecular FormulaC25H34N2OS
Molecular Weight410.63 g/mol
Exact Mass410.24
IUPAC Name4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CSc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C25H34N2OS/c1-21(2)19-23(20-29-24-11-7-4-8-12-24)27-18-17-26(16-14-25(27)28)15-13-22-9-5-3-6-10-22/h3-12,21,23H,13-20H2,1-2H3/t23-/m0/s1
InChIKeyDSQFAZYFJURATO-QHCPKHFHSA-N
XLogP4.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one (CID 24761311) is 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one is CC(C)C[C@@H](CSc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O.
What is the InChIKey of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The InChIKey is DSQFAZYFJURATO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2OS/c1-21(2)19-23(20-29-24-11-7-4-8-12-24)27-18-17-26(16-14-25(27)28)15-13-22-9-5-3-6-10-22/h3-12,21,23H,13-20H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one has a molecular weight of 410.63 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).