1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone

C18H25N5O2S — CID 167744426

IUPAC1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone
SMILESO=C(Cn1cc(-c2ccsc2)nn1)N1CCCC(N2CCOCC2)CC1
InChIInChI=1S/C18H25N5O2S/c24-18(13-23-12-17(19-20-23)15-4-11-26-14-15)22-5-1-2-16(3-6-22)21-7-9-25-10-8-21/h4,11-12,14,16H,1-3,5-10,13H2
InChIKeyQPLKYSWHSYUIJV-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.72
Rot. Bonds4

About 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone

1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone (PubChem CID 167744426) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone
PubChem CID167744426
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone
SMILESO=C(Cn1cc(-c2ccsc2)nn1)N1CCCC(N2CCOCC2)CC1
InChIInChI=1S/C18H25N5O2S/c24-18(13-23-12-17(19-20-23)15-4-11-26-14-15)22-5-1-2-16(3-6-22)21-7-9-25-10-8-21/h4,11-12,14,16H,1-3,5-10,13H2
InChIKeyQPLKYSWHSYUIJV-UHFFFAOYSA-N
XLogP1.72
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone?
The IUPAC name of 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone (CID 167744426) is 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone?
The canonical SMILES for 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone is O=C(Cn1cc(-c2ccsc2)nn1)N1CCCC(N2CCOCC2)CC1.
What is the InChIKey of 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone?
The InChIKey is QPLKYSWHSYUIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c24-18(13-23-12-17(19-20-23)15-4-11-26-14-15)22-5-1-2-16(3-6-22)21-7-9-25-10-8-21/h4,11-12,14,16H,1-3,5-10,13H2.
What are the key properties of 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone?
1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone has a molecular weight of 375.50 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone is sourced from PubChem (CID 167744426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).