2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C19H31N3O2S — CID 70744449

IUPAC2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)N1CCOC(CC(=O)N2CCCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C19H31N3O2S/c1-16(2)22-10-11-24-17(14-22)13-19(23)21-7-4-6-20(8-9-21)15-18-5-3-12-25-18/h3,5,12,16-17H,4,6-11,13-15H2,1-2H3
InChIKeyROUVPUIDYBKNLW-UHFFFAOYSA-N
MW365.54 g/mol
LogP2.28
Rot. Bonds5

About 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70744449) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70744449
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)N1CCOC(CC(=O)N2CCCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C19H31N3O2S/c1-16(2)22-10-11-24-17(14-22)13-19(23)21-7-4-6-20(8-9-21)15-18-5-3-12-25-18/h3,5,12,16-17H,4,6-11,13-15H2,1-2H3
InChIKeyROUVPUIDYBKNLW-UHFFFAOYSA-N
XLogP2.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 70744449) is 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is CC(C)N1CCOC(CC(=O)N2CCCN(Cc3cccs3)CC2)C1.
What is the InChIKey of 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ROUVPUIDYBKNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-16(2)22-10-11-24-17(14-22)13-19(23)21-7-4-6-20(8-9-21)15-18-5-3-12-25-18/h3,5,12,16-17H,4,6-11,13-15H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 365.54 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylmorpholin-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70744449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).