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

C21H34N2OS — CID 24761314

IUPAC4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CSc1ccccc1)N1CCN(CC(C)C)CCC1=O
InChIInChI=1S/C21H34N2OS/c1-17(2)14-19(16-25-20-8-6-5-7-9-20)23-13-12-22(15-18(3)4)11-10-21(23)24/h5-9,17-19H,10-16H2,1-4H3/t19-/m0/s1
InChIKeyHFRYUMKLTMJXMI-IBGZPJMESA-N
MW362.58 g/mol
LogP4.38
Rot. Bonds8

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

4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 24761314) has the molecular formula C21H34N2OS and a molecular weight of 362.58 g/mol. Its IUPAC name is 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID24761314
Molecular FormulaC21H34N2OS
Molecular Weight362.58 g/mol
Exact Mass362.24
IUPAC Name4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CSc1ccccc1)N1CCN(CC(C)C)CCC1=O
InChIInChI=1S/C21H34N2OS/c1-17(2)14-19(16-25-20-8-6-5-7-9-20)23-13-12-22(15-18(3)4)11-10-21(23)24/h5-9,17-19H,10-16H2,1-4H3/t19-/m0/s1
InChIKeyHFRYUMKLTMJXMI-IBGZPJMESA-N
XLogP4.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 54.38
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-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one (CID 24761314) is 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)C[C@@H](CSc1ccccc1)N1CCN(CC(C)C)CCC1=O.
What is the InChIKey of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is HFRYUMKLTMJXMI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H34N2OS/c1-17(2)14-19(16-25-20-8-6-5-7-9-20)23-13-12-22(15-18(3)4)11-10-21(23)24/h5-9,17-19H,10-16H2,1-4H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 362.58 g/mol, XLogP of 4.38, 8 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-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).