2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

C15H23N3O2S — CID 95327922

IUPAC2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(C[C@@H]1CCCO1)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C15H23N3O2S/c19-15(9-14-3-1-8-20-14)18-5-2-4-17(6-7-18)10-13-11-21-12-16-13/h11-12,14H,1-10H2/t14-/m0/s1
InChIKeyUYQMGAMXHZMXKO-AWEZNQCLSA-N
MW309.44 g/mol
LogP1.75
Rot. Bonds4

About 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 95327922) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID95327922
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(C[C@@H]1CCCO1)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C15H23N3O2S/c19-15(9-14-3-1-8-20-14)18-5-2-4-17(6-7-18)10-13-11-21-12-16-13/h11-12,14H,1-10H2/t14-/m0/s1
InChIKeyUYQMGAMXHZMXKO-AWEZNQCLSA-N
XLogP1.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 95327922) is 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C(C[C@@H]1CCCO1)N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UYQMGAMXHZMXKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23N3O2S/c19-15(9-14-3-1-8-20-14)18-5-2-4-17(6-7-18)10-13-11-21-12-16-13/h11-12,14H,1-10H2/t14-/m0/s1.
What are the key properties of 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 309.44 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95327922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).