N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide

C24H30N2O2S — CID 42628586

IUPACN-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1
InChIInChI=1S/C24H30N2O2S/c1-18-8-13-24(28)26(15-14-18)22(16-20-6-4-3-5-7-20)17-29-23-11-9-21(10-12-23)25-19(2)27/h3-7,9-12,18,22H,8,13-17H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyZBGYHGSEEXEDLA-AVRDEDQJSA-N
MW410.58 g/mol
LogP5.00
Rot. Bonds7

About N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide

N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide (PubChem CID 42628586) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide
PubChem CID42628586
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1
InChIInChI=1S/C24H30N2O2S/c1-18-8-13-24(28)26(15-14-18)22(16-20-6-4-3-5-7-20)17-29-23-11-9-21(10-12-23)25-19(2)27/h3-7,9-12,18,22H,8,13-17H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyZBGYHGSEEXEDLA-AVRDEDQJSA-N
XLogP5.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide (CID 42628586) is N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1.
What is the InChIKey of N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide?
The InChIKey is ZBGYHGSEEXEDLA-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-18-8-13-24(28)26(15-14-18)22(16-20-6-4-3-5-7-20)17-29-23-11-9-21(10-12-23)25-19(2)27/h3-7,9-12,18,22H,8,13-17H2,1-2H3,(H,25,27)/t18-,22-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide?
N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide has a molecular weight of 410.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 42628586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).