2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

C15H25N3O3S — CID 86950787

IUPAC2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCOC(C)C(=O)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C15H25N3O3S/c1-13(21-9-8-20-2)15(19)18-5-3-4-17(6-7-18)10-14-11-22-12-16-14/h11-13H,3-10H2,1-2H3
InChIKeyHKEHSKQPPLEFBQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.23
Rot. Bonds7

About 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 86950787) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID86950787
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCOC(C)C(=O)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C15H25N3O3S/c1-13(21-9-8-20-2)15(19)18-5-3-4-17(6-7-18)10-14-11-22-12-16-14/h11-13H,3-10H2,1-2H3
InChIKeyHKEHSKQPPLEFBQ-UHFFFAOYSA-N
XLogP1.23
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 86950787) is 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is COCCOC(C)C(=O)N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is HKEHSKQPPLEFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-13(21-9-8-20-2)15(19)18-5-3-4-17(6-7-18)10-14-11-22-12-16-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 327.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 86950787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).