(2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane

C78H93ClN14O11S8 — CID 158375306

IUPAC(2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane
SMILESCCC.COC(=O)c1ccc2nc(CC[C@H](O)CCc3ncc(SC)cn3)sc2c1.COC(=O)c1ccc2nc(Cl)sc2c1.CSc1cnc(CC[C@@H](O)CCc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(CC[C@@H](O)CCc2nc3ccc(C(=O)O)cc3s2)nc1.CSc1cnc(CC[C@@H](O)CN)nc1
InChIInChI=1S/C20H24N4O2S2.C19H21N3O3S2.C18H19N3O3S2.C9H6ClNO2S.C9H15N3OS.C3H8/c1-24(2)20(26)13-4-7-16-17(10-13)28-19(23-16)9-6-14(25)5-8-18-21-11-15(27-3)12-22-18;1-25-19(24)12-3-6-15-16(9-12)27-18(22-15)8-5-13(23)4-7-17-20-10-14(26-2)11-21-17;1-25-13-9-19-16(20-10-13)6-3-12(22)4-7-17-21-14-5-2-11(18(23)24)8-15(14)26-17;1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6;1-14-8-5-11-9(12-6-8)3-2-7(13)4-10;1-3-2/h4,7,10-12,14,25H,5-6,8-9H2,1-3H3;3,6,9-11,13,23H,4-5,7-8H2,1-2H3;2,5,8-10,12,22H,3-4,6-7H2,1H3,(H,23,24);2-4H,1H3;5-7,13H,2-4,10H2,1H3;3H2,1-2H3/t14-;13-;12-;;7-;/m111.1./s1
InChIKeyGVCPVYRAJDCOAK-ZZDMMVDBSA-N
MW1694.68 g/mol
LogP14.99
Rot. Bonds30

About (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane

(2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane (PubChem CID 158375306) has the molecular formula C78H93ClN14O11S8 and a molecular weight of 1694.68 g/mol. Its IUPAC name is (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane.

Molecular Properties

Compound Name(2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane
PubChem CID158375306
Molecular FormulaC78H93ClN14O11S8
Molecular Weight1694.68 g/mol
Exact Mass1692.46
IUPAC Name(2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane
SMILESCCC.COC(=O)c1ccc2nc(CC[C@H](O)CCc3ncc(SC)cn3)sc2c1.COC(=O)c1ccc2nc(Cl)sc2c1.CSc1cnc(CC[C@@H](O)CCc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(CC[C@@H](O)CCc2nc3ccc(C(=O)O)cc3s2)nc1.CSc1cnc(CC[C@@H](O)CN)nc1
InChIInChI=1S/C20H24N4O2S2.C19H21N3O3S2.C18H19N3O3S2.C9H6ClNO2S.C9H15N3OS.C3H8/c1-24(2)20(26)13-4-7-16-17(10-13)28-19(23-16)9-6-14(25)5-8-18-21-11-15(27-3)12-22-18;1-25-19(24)12-3-6-15-16(9-12)27-18(22-15)8-5-13(23)4-7-17-20-10-14(26-2)11-21-17;1-25-13-9-19-16(20-10-13)6-3-12(22)4-7-17-21-14-5-2-11(18(23)24)8-15(14)26-17;1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6;1-14-8-5-11-9(12-6-8)3-2-7(13)4-10;1-3-2/h4,7,10-12,14,25H,5-6,8-9H2,1-3H3;3,6,9-11,13,23H,4-5,7-8H2,1-2H3;2,5,8-10,12,22H,3-4,6-7H2,1H3,(H,23,24);2-4H,1H3;5-7,13H,2-4,10H2,1H3;3H2,1-2H3/t14-;13-;12-;;7-;/m111.1./s1
InChIKeyGVCPVYRAJDCOAK-ZZDMMVDBSA-N
XLogP14.99
TPSA371.83 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.68
LogP ≤ 514.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane?
The IUPAC name of (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane (CID 158375306) is (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane.
What is the SMILES notation for (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane?
The canonical SMILES for (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane is CCC.COC(=O)c1ccc2nc(CC[C@H](O)CCc3ncc(SC)cn3)sc2c1.COC(=O)c1ccc2nc(Cl)sc2c1.CSc1cnc(CC[C@@H](O)CCc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(CC[C@@H](O)CCc2nc3ccc(C(=O)O)cc3s2)nc1.CSc1cnc(CC[C@@H](O)CN)nc1.
What is the InChIKey of (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane?
The InChIKey is GVCPVYRAJDCOAK-ZZDMMVDBSA-N. The full InChI is InChI=1S/C20H24N4O2S2.C19H21N3O3S2.C18H19N3O3S2.C9H6ClNO2S.C9H15N3OS.C3H8/c1-24(2)20(26)13-4-7-16-17(10-13)28-19(23-16)9-6-14(25)5-8-18-21-11-15(27-3)12-22-18;1-25-19(24)12-3-6-15-16(9-12)27-18(22-15)8-5-13(23)4-7-17-20-10-14(26-2)11-21-17;1-25-13-9-19-16(20-10-13)6-3-12(22)4-7-17-21-14-5-2-11(18(23)24)8-15(14)26-17;1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6;1-14-8-5-11-9(12-6-8)3-2-7(13)4-10;1-3-2/h4,7,10-12,14,25H,5-6,8-9H2,1-3H3;3,6,9-11,13,23H,4-5,7-8H2,1-2H3;2,5,8-10,12,22H,3-4,6-7H2,1H3,(H,23,24);2-4H,1H3;5-7,13H,2-4,10H2,1H3;3H2,1-2H3/t14-;13-;12-;;7-;/m111.1./s1.
What are the key properties of (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane?
(2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane has a molecular weight of 1694.68 g/mol, XLogP of 14.99, 30 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylic acid;2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;methyl 2-chloro-1,3-benzothiazole-6-carboxylate;methyl 2-[(3R)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-1,3-benzothiazole-6-carboxylate;propane is sourced from PubChem (CID 158375306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).