1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one

C15H24N4O3S — CID 21400095

IUPAC1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
SMILESC/C=C/CCCN1CCC(O)N(c2nnc(OCCC)s2)C1=O
InChIInChI=1S/C15H24N4O3S/c1-3-5-6-7-9-18-10-8-12(20)19(15(18)21)13-16-17-14(23-13)22-11-4-2/h3,5,12,20H,4,6-11H2,1-2H3/b5-3+
InChIKeyRMGBVBYJWIIOMJ-HWKANZROSA-N
MW340.45 g/mol
LogP2.63
Rot. Bonds8

About 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one

1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one (PubChem CID 21400095) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
PubChem CID21400095
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
SMILESC/C=C/CCCN1CCC(O)N(c2nnc(OCCC)s2)C1=O
InChIInChI=1S/C15H24N4O3S/c1-3-5-6-7-9-18-10-8-12(20)19(15(18)21)13-16-17-14(23-13)22-11-4-2/h3,5,12,20H,4,6-11H2,1-2H3/b5-3+
InChIKeyRMGBVBYJWIIOMJ-HWKANZROSA-N
XLogP2.63
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The IUPAC name of 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one (CID 21400095) is 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one is C/C=C/CCCN1CCC(O)N(c2nnc(OCCC)s2)C1=O.
What is the InChIKey of 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The InChIKey is RMGBVBYJWIIOMJ-HWKANZROSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-3-5-6-7-9-18-10-8-12(20)19(15(18)21)13-16-17-14(23-13)22-11-4-2/h3,5,12,20H,4,6-11H2,1-2H3/b5-3+.
What are the key properties of 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one has a molecular weight of 340.45 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 21400095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).