4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one

C19H22N2O2S — CID 110200133

IUPAC4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one
SMILESO=C1CC(c2ccccc2)N(C(=O)c2ccsc2)CCCCCN1
InChIInChI=1S/C19H22N2O2S/c22-18-13-17(15-7-3-1-4-8-15)21(11-6-2-5-10-20-18)19(23)16-9-12-24-14-16/h1,3-4,7-9,12,14,17H,2,5-6,10-11,13H2,(H,20,22)
InChIKeyDIIXYPMPVZVPTL-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.62
Rot. Bonds2

About 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one

4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one (PubChem CID 110200133) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one.

Molecular Properties

Compound Name4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one
PubChem CID110200133
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one
SMILESO=C1CC(c2ccccc2)N(C(=O)c2ccsc2)CCCCCN1
InChIInChI=1S/C19H22N2O2S/c22-18-13-17(15-7-3-1-4-8-15)21(11-6-2-5-10-20-18)19(23)16-9-12-24-14-16/h1,3-4,7-9,12,14,17H,2,5-6,10-11,13H2,(H,20,22)
InChIKeyDIIXYPMPVZVPTL-UHFFFAOYSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one?
The IUPAC name of 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one (CID 110200133) is 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one.
What is the SMILES notation for 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one?
The canonical SMILES for 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one is O=C1CC(c2ccccc2)N(C(=O)c2ccsc2)CCCCCN1.
What is the InChIKey of 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one?
The InChIKey is DIIXYPMPVZVPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-18-13-17(15-7-3-1-4-8-15)21(11-6-2-5-10-20-18)19(23)16-9-12-24-14-16/h1,3-4,7-9,12,14,17H,2,5-6,10-11,13H2,(H,20,22).
What are the key properties of 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one?
4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one has a molecular weight of 342.46 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one is sourced from PubChem (CID 110200133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).