1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H27N5O2S — CID 95729072

IUPAC1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCC[C@@](O)(CN(C)C)CC2)n[nH]1
InChIInChI=1S/C15H27N5O2S/c1-4-12-16-14(18-17-12)23-10-13(21)20-8-5-6-15(22,7-9-20)11-19(2)3/h22H,4-11H2,1-3H3,(H,16,17,18)/t15-/m0/s1
InChIKeyWIRDRPCBCNJDMI-HNNXBMFYSA-N
MW341.48 g/mol
LogP0.76
Rot. Bonds6

About 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 95729072) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID95729072
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC Name1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCC[C@@](O)(CN(C)C)CC2)n[nH]1
InChIInChI=1S/C15H27N5O2S/c1-4-12-16-14(18-17-12)23-10-13(21)20-8-5-6-15(22,7-9-20)11-19(2)3/h22H,4-11H2,1-3H3,(H,16,17,18)/t15-/m0/s1
InChIKeyWIRDRPCBCNJDMI-HNNXBMFYSA-N
XLogP0.76
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 95729072) is 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2CCC[C@@](O)(CN(C)C)CC2)n[nH]1.
What is the InChIKey of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WIRDRPCBCNJDMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-4-12-16-14(18-17-12)23-10-13(21)20-8-5-6-15(22,7-9-20)11-19(2)3/h22H,4-11H2,1-3H3,(H,16,17,18)/t15-/m0/s1.
What are the key properties of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 341.48 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 95729072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).