4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one

C23H30N2OS — CID 16746489

IUPAC4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)c2ccccc2)CC1
InChIInChI=1S/C23H30N2OS/c1-3-14-24-15-13-23(26)25(17-16-24)22(20-7-5-4-6-8-20)18-27-21-11-9-19(2)10-12-21/h4-12,22H,3,13-18H2,1-2H3/t22-/m1/s1
InChIKeyNNKFMOKNIZCTGG-JOCHJYFZSA-N
MW382.57 g/mol
LogP4.77
Rot. Bonds7

About 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one

4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one (PubChem CID 16746489) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
PubChem CID16746489
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)c2ccccc2)CC1
InChIInChI=1S/C23H30N2OS/c1-3-14-24-15-13-23(26)25(17-16-24)22(20-7-5-4-6-8-20)18-27-21-11-9-19(2)10-12-21/h4-12,22H,3,13-18H2,1-2H3/t22-/m1/s1
InChIKeyNNKFMOKNIZCTGG-JOCHJYFZSA-N
XLogP4.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one (CID 16746489) is 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)c2ccccc2)CC1.
What is the InChIKey of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The InChIKey is NNKFMOKNIZCTGG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-3-14-24-15-13-23(26)25(17-16-24)22(20-7-5-4-6-8-20)18-27-21-11-9-19(2)10-12-21/h4-12,22H,3,13-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one has a molecular weight of 382.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 16746489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).