4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one

C16H20N4O2S — CID 156570633

IUPAC4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one
SMILESNc1nc2cc(N3CCOCC3=O)ccc2n1C1CCSCC1
InChIInChI=1S/C16H20N4O2S/c17-16-18-13-9-12(19-5-6-22-10-15(19)21)1-2-14(13)20(16)11-3-7-23-8-4-11/h1-2,9,11H,3-8,10H2,(H2,17,18)
InChIKeyTWEGAJMGNUOORU-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.05
Rot. Bonds2

About 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one

4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one (PubChem CID 156570633) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one.

Molecular Properties

Compound Name4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one
PubChem CID156570633
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one
SMILESNc1nc2cc(N3CCOCC3=O)ccc2n1C1CCSCC1
InChIInChI=1S/C16H20N4O2S/c17-16-18-13-9-12(19-5-6-22-10-15(19)21)1-2-14(13)20(16)11-3-7-23-8-4-11/h1-2,9,11H,3-8,10H2,(H2,17,18)
InChIKeyTWEGAJMGNUOORU-UHFFFAOYSA-N
XLogP2.05
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(difluoromethyl)-N-[5-(3-oxomorpholin-4-yl)-1-(thian-4-yl)benzimidazol-2-yl]benzamide
CID 156570692
3-(2-amino-1-cyclopentylbenzimidazol-5-yl)-1,3-oxazinan-2-one
CID 126705571
tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate
CID 126705572
N-[1-cyclohexyl-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126720068
4-[2-amino-1-[(2R)-4-tri(propan-2-yl)silyloxybutan-2-yl]benzimidazol-5-yl]morpholin-3-one
CID 140899986
N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688503
3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126720214
4-[2-amino-1-[[1-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]methyl]benzimidazol-5-yl]morpholin-3-one
CID 140899992
4-(3-amino-4-chlorophenyl)morpholin-3-one
CID 82512872
2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid
CID 123935136
1-cyclohexylbenzimidazole-2,5-diamine
CID 84793894
4-(4-amino-3-ethynylphenyl)morpholin-3-one
CID 53417795

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one?
The IUPAC name of 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one (CID 156570633) is 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one.
What is the SMILES notation for 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one?
The canonical SMILES for 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one is Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCSCC1.
What is the InChIKey of 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one?
The InChIKey is TWEGAJMGNUOORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c17-16-18-13-9-12(19-5-6-22-10-15(19)21)1-2-14(13)20(16)11-3-7-23-8-4-11/h1-2,9,11H,3-8,10H2,(H2,17,18).
What are the key properties of 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one?
4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one has a molecular weight of 332.43 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(thian-4-yl)benzimidazol-5-yl]morpholin-3-one is sourced from PubChem (CID 156570633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).