4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

C15H25N3O2S — CID 164529445

IUPAC4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILESO=C(CCCSC1=N[C@H]2CCCC[C@@H]2N1)N1CCOCC1
InChIInChI=1S/C15H25N3O2S/c19-14(18-7-9-20-10-8-18)6-3-11-21-15-16-12-4-1-2-5-13(12)17-15/h12-13H,1-11H2,(H,16,17)/t12-,13-/m0/s1
InChIKeyIIPZMGJLWQNVJM-STQMWFEESA-N
MW311.45 g/mol
LogP1.63
Rot. Bonds4

About 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (PubChem CID 164529445) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
PubChem CID164529445
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILESO=C(CCCSC1=N[C@H]2CCCC[C@@H]2N1)N1CCOCC1
InChIInChI=1S/C15H25N3O2S/c19-14(18-7-9-20-10-8-18)6-3-11-21-15-16-12-4-1-2-5-13(12)17-15/h12-13H,1-11H2,(H,16,17)/t12-,13-/m0/s1
InChIKeyIIPZMGJLWQNVJM-STQMWFEESA-N
XLogP1.63
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one with MolForge

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Related Compounds

3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one
CID 134064563
5-hydroxy-1-morpholin-4-ylpentan-1-one
CID 54520383
4-[cyclobutyl(3-hydroxypropyl)amino]-1-morpholin-4-ylbutan-1-one
CID 102858461
4-[(3-amino-2-pyridinyl)sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 43300198
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 2488962
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-morpholin-4-ylbutan-1-one
CID 102682178
4-(5-methyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylbutan-1-one
CID 88771710
5-morpholin-4-yl-5-oxopentanamide
CID 135345694
4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one
CID 79149550
2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 54933104
3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 4893042
4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 135680817

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (CID 164529445) is 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is O=C(CCCSC1=N[C@H]2CCCC[C@@H]2N1)N1CCOCC1.
What is the InChIKey of 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is IIPZMGJLWQNVJM-STQMWFEESA-N. The full InChI is InChI=1S/C15H25N3O2S/c19-14(18-7-9-20-10-8-18)6-3-11-21-15-16-12-4-1-2-5-13(12)17-15/h12-13H,1-11H2,(H,16,17)/t12-,13-/m0/s1.
What are the key properties of 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 311.45 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 164529445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).