methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate

C81H75N18O15S4- — CID 157192049

IUPACmethyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate
SMILESCC(=O)[O-].COC(=O)c1cccc(-c2ncc(C)cn2)c1.COC(=O)c1cccc(-c2noc(C)n2)c1.Cc1cnc(-c2cccc(CN3N=C(c4nccs4)CSC3=O)c2)nc1.Cc1cnc(-c2cccc(CO)c2)nc1.Cc1nc(-c2cccc(C(=O)O)c2)no1.O=C1NN=C(c2nccs2)CS1.[H]/N=C(\N)c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H15N5OS2.C13H12N2O2.C12H12N2O.C11H10N2O3.C10H8N2O3.C9H10N2O2.C6H5N3OS2.C2H4O2/c1-12-8-20-16(21-9-12)14-4-2-3-13(7-14)10-23-18(24)26-11-15(22-23)17-19-5-6-25-17;1-9-7-14-12(15-8-9)10-4-3-5-11(6-10)13(16)17-2;1-9-6-13-12(14-7-9)11-4-2-3-10(5-11)8-15;1-7-12-10(13-16-7)8-4-3-5-9(6-8)11(14)15-2;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14;1-13-9(12)7-4-2-3-6(5-7)8(10)11;10-6-9-8-4(3-12-6)5-7-1-2-11-5;1-2(3)4/h2-9H,10-11H2,1H3;3-8H,1-2H3;2-7,15H,8H2,1H3;3-6H,1-2H3;2-5H,1H3,(H,13,14);2-5H,1H3,(H3,10,11);1-2H,3H2,(H,9,10);1H3,(H,3,4)/p-1
InChIKeyKDKOWMFHORSFLG-UHFFFAOYSA-M
MW1668.87 g/mol
LogP12.56
Rot. Bonds15

About methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate

methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate (PubChem CID 157192049) has the molecular formula C81H75N18O15S4- and a molecular weight of 1668.87 g/mol. Its IUPAC name is methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate.

Molecular Properties

Compound Namemethyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate
PubChem CID157192049
Molecular FormulaC81H75N18O15S4-
Molecular Weight1668.87 g/mol
Exact Mass1667.45
IUPAC Namemethyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate
SMILESCC(=O)[O-].COC(=O)c1cccc(-c2ncc(C)cn2)c1.COC(=O)c1cccc(-c2noc(C)n2)c1.Cc1cnc(-c2cccc(CN3N=C(c4nccs4)CSC3=O)c2)nc1.Cc1cnc(-c2cccc(CO)c2)nc1.Cc1nc(-c2cccc(C(=O)O)c2)no1.O=C1NN=C(c2nccs2)CS1.[H]/N=C(\N)c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H15N5OS2.C13H12N2O2.C12H12N2O.C11H10N2O3.C10H8N2O3.C9H10N2O2.C6H5N3OS2.C2H4O2/c1-12-8-20-16(21-9-12)14-4-2-3-13(7-14)10-23-18(24)26-11-15(22-23)17-19-5-6-25-17;1-9-7-14-12(15-8-9)10-4-3-5-11(6-10)13(16)17-2;1-9-6-13-12(14-7-9)11-4-2-3-10(5-11)8-15;1-7-12-10(13-16-7)8-4-3-5-9(6-8)11(14)15-2;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14;1-13-9(12)7-4-2-3-6(5-7)8(10)11;10-6-9-8-4(3-12-6)5-7-1-2-11-5;1-2(3)4/h2-9H,10-11H2,1H3;3-8H,1-2H3;2-7,15H,8H2,1H3;3-6H,1-2H3;2-5H,1H3,(H,13,14);2-5H,1H3,(H3,10,11);1-2H,3H2,(H,9,10);1H3,(H,3,4)/p-1
InChIKeyKDKOWMFHORSFLG-UHFFFAOYSA-M
XLogP12.56
TPSA481.52 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001668.87
LogP ≤ 512.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate with MolForge

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Related Compounds

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine
CID 157285716
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine
CID 158935696

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate?
The IUPAC name of methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate (CID 157192049) is methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate.
What is the SMILES notation for methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate?
The canonical SMILES for methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate is CC(=O)[O-].COC(=O)c1cccc(-c2ncc(C)cn2)c1.COC(=O)c1cccc(-c2noc(C)n2)c1.Cc1cnc(-c2cccc(CN3N=C(c4nccs4)CSC3=O)c2)nc1.Cc1cnc(-c2cccc(CO)c2)nc1.Cc1nc(-c2cccc(C(=O)O)c2)no1.O=C1NN=C(c2nccs2)CS1.[H]/N=C(\N)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate?
The InChIKey is KDKOWMFHORSFLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N5OS2.C13H12N2O2.C12H12N2O.C11H10N2O3.C10H8N2O3.C9H10N2O2.C6H5N3OS2.C2H4O2/c1-12-8-20-16(21-9-12)14-4-2-3-13(7-14)10-23-18(24)26-11-15(22-23)17-19-5-6-25-17;1-9-7-14-12(15-8-9)10-4-3-5-11(6-10)13(16)17-2;1-9-6-13-12(14-7-9)11-4-2-3-10(5-11)8-15;1-7-12-10(13-16-7)8-4-3-5-9(6-8)11(14)15-2;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14;1-13-9(12)7-4-2-3-6(5-7)8(10)11;10-6-9-8-4(3-12-6)5-7-1-2-11-5;1-2(3)4/h2-9H,10-11H2,1H3;3-8H,1-2H3;2-7,15H,8H2,1H3;3-6H,1-2H3;2-5H,1H3,(H,13,14);2-5H,1H3,(H3,10,11);1-2H,3H2,(H,9,10);1H3,(H,3,4)/p-1.
What are the key properties of methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate?
methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate has a molecular weight of 1668.87 g/mol, XLogP of 12.56, 15 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamimidoylbenzoate;methyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate;methyl 3-(5-methylpyrimidin-2-yl)benzoate;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methylpyrimidin-2-yl)phenyl]methanol;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-5-(1,3-thiazol-2-yl)-6H-1,3,4-thiadiazin-2-one;5-(1,3-thiazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;acetate is sourced from PubChem (CID 157192049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).