3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione

C14H18N2O2S — CID 64883454

IUPAC3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C2CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C14H18N2O2S/c1-9-7-12(17)15-13(10-4-5-10)14(18)16(9)8-11-3-2-6-19-11/h2-3,6,9-10,13H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyKYAFZJXIYHLDAG-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.76
Rot. Bonds3

About 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione

3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 64883454) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID64883454
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C2CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C14H18N2O2S/c1-9-7-12(17)15-13(10-4-5-10)14(18)16(9)8-11-3-2-6-19-11/h2-3,6,9-10,13H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyKYAFZJXIYHLDAG-UHFFFAOYSA-N
XLogP1.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione (CID 64883454) is 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C2CC2)C(=O)N1Cc1cccs1.
What is the InChIKey of 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is KYAFZJXIYHLDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-7-12(17)15-13(10-4-5-10)14(18)16(9)8-11-3-2-6-19-11/h2-3,6,9-10,13H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 278.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).