2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C16H25N5O3S — CID 50957384

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCN(C(=O)C3CCCO3)CC2)n[nH]1
InChIInChI=1S/C16H25N5O3S/c1-2-13-17-16(19-18-13)25-11-14(22)20-6-4-7-21(9-8-20)15(23)12-5-3-10-24-12/h12H,2-11H2,1H3,(H,17,18,19)
InChIKeyJYYKYOLOTBPHJO-UHFFFAOYSA-N
MW367.48 g/mol
LogP0.70
Rot. Bonds5

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 50957384) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID50957384
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCN(C(=O)C3CCCO3)CC2)n[nH]1
InChIInChI=1S/C16H25N5O3S/c1-2-13-17-16(19-18-13)25-11-14(22)20-6-4-7-21(9-8-20)15(23)12-5-3-10-24-12/h12H,2-11H2,1H3,(H,17,18,19)
InChIKeyJYYKYOLOTBPHJO-UHFFFAOYSA-N
XLogP0.70
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 50957384) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is CCc1nc(SCC(=O)N2CCCN(C(=O)C3CCCO3)CC2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is JYYKYOLOTBPHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-2-13-17-16(19-18-13)25-11-14(22)20-6-4-7-21(9-8-20)15(23)12-5-3-10-24-12/h12H,2-11H2,1H3,(H,17,18,19).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 367.48 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 50957384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).