1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one

C17H30N4O2S2 — CID 21400119

IUPAC1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
SMILESCCCCCCN1CCC(O)N(c2nnc(SCCCCC)s2)C1=O
InChIInChI=1S/C17H30N4O2S2/c1-3-5-7-8-11-20-12-10-14(22)21(17(20)23)15-18-19-16(25-15)24-13-9-6-4-2/h14,22H,3-13H2,1-2H3
InChIKeyQWJACBGRQJIKJE-UHFFFAOYSA-N
MW386.59 g/mol
LogP4.35
Rot. Bonds11

About 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one

1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one (PubChem CID 21400119) has the molecular formula C17H30N4O2S2 and a molecular weight of 386.59 g/mol. Its IUPAC name is 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
PubChem CID21400119
Molecular FormulaC17H30N4O2S2
Molecular Weight386.59 g/mol
Exact Mass386.18
IUPAC Name1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
SMILESCCCCCCN1CCC(O)N(c2nnc(SCCCCC)s2)C1=O
InChIInChI=1S/C17H30N4O2S2/c1-3-5-7-8-11-20-12-10-14(22)21(17(20)23)15-18-19-16(25-15)24-13-9-6-4-2/h14,22H,3-13H2,1-2H3
InChIKeyQWJACBGRQJIKJE-UHFFFAOYSA-N
XLogP4.35
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The IUPAC name of 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one (CID 21400119) is 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The canonical SMILES for 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one is CCCCCCN1CCC(O)N(c2nnc(SCCCCC)s2)C1=O.
What is the InChIKey of 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
The InChIKey is QWJACBGRQJIKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S2/c1-3-5-7-8-11-20-12-10-14(22)21(17(20)23)15-18-19-16(25-15)24-13-9-6-4-2/h14,22H,3-13H2,1-2H3.
What are the key properties of 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one?
1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one has a molecular weight of 386.59 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 21400119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).