2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid

C51H65N13O12S3 — CID 157246344

IUPAC2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid
SMILESC(=NC1CCCCC1)=NC1CCCCC1.Cc1nc(N)sc1CCO.Cc1nc(NC(=O)c2cccnc2)sc1CCO.Cc1nc(NC(=O)c2cccnc2)sc1CCO[N+](=O)[O-].O=C(O)c1cccnc1.O=[N+]([O-])O.[2H]C#C
InChIInChI=1S/C13H22N2.C12H12N4O4S.C12H13N3O2S.C6H10N2OS.C6H5NO2.C2H2.HNO3/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-8-10(4-6-20-16(18)19)21-12(14-8)15-11(17)9-3-2-5-13-7-9;1-8-10(4-6-16)18-12(14-8)15-11(17)9-3-2-5-13-7-9;1-4-5(2-3-9)10-6(7)8-4;8-6(9)5-2-1-3-7-4-5;1-2;2-1(3)4/h12-13H,1-10H2;2-3,5,7H,4,6H2,1H3,(H,14,15,17);2-3,5,7,16H,4,6H2,1H3,(H,14,15,17);9H,2-3H2,1H3,(H2,7,8);1-4H,(H,8,9);1-2H;(H,2,3,4)/i;;;;;1D;
InChIKeyKGDDTIVEPOEYMP-OGKIIUBNSA-N
MW1149.37 g/mol
LogP8.56
Rot. Bonds15

About 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid

2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid (PubChem CID 157246344) has the molecular formula C51H65N13O12S3 and a molecular weight of 1149.37 g/mol. Its IUPAC name is 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid
PubChem CID157246344
Molecular FormulaC51H65N13O12S3
Molecular Weight1149.37 g/mol
Exact Mass1148.41
IUPAC Name2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid
SMILESC(=NC1CCCCC1)=NC1CCCCC1.Cc1nc(N)sc1CCO.Cc1nc(NC(=O)c2cccnc2)sc1CCO.Cc1nc(NC(=O)c2cccnc2)sc1CCO[N+](=O)[O-].O=C(O)c1cccnc1.O=[N+]([O-])O.[2H]C#C
InChIInChI=1S/C13H22N2.C12H12N4O4S.C12H13N3O2S.C6H10N2OS.C6H5NO2.C2H2.HNO3/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-8-10(4-6-20-16(18)19)21-12(14-8)15-11(17)9-3-2-5-13-7-9;1-8-10(4-6-16)18-12(14-8)15-11(17)9-3-2-5-13-7-9;1-4-5(2-3-9)10-6(7)8-4;8-6(9)5-2-1-3-7-4-5;1-2;2-1(3)4/h12-13H,1-10H2;2-3,5,7H,4,6H2,1H3,(H,14,15,17);2-3,5,7,16H,4,6H2,1H3,(H,14,15,17);9H,2-3H2,1H3,(H2,7,8);1-4H,(H,8,9);1-2H;(H,2,3,4)/i;;;;;1D;
InChIKeyKGDDTIVEPOEYMP-OGKIIUBNSA-N
XLogP8.56
TPSA379.78 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.37
LogP ≤ 58.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid with MolForge

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Related Compounds

Bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);pyridine-3-carboxylic acid
CID 158300168
5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[1-methyl-4-(2-phenyl-1,3-thiazol-4-yl)piperidin-4-yl]methyl]pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid;[1-methyl-4-(2-phenyl-1,3-thiazol-4-yl)piperidin-4-yl]methanamine
CID 158723661
acetyl acetate;2-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;methane;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid
CID 160717981
2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;methane;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid
CID 161368494

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid (CID 157246344) is 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid is C(=NC1CCCCC1)=NC1CCCCC1.Cc1nc(N)sc1CCO.Cc1nc(NC(=O)c2cccnc2)sc1CCO.Cc1nc(NC(=O)c2cccnc2)sc1CCO[N+](=O)[O-].O=C(O)c1cccnc1.O=[N+]([O-])O.[2H]C#C.
What is the InChIKey of 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid?
The InChIKey is KGDDTIVEPOEYMP-OGKIIUBNSA-N. The full InChI is InChI=1S/C13H22N2.C12H12N4O4S.C12H13N3O2S.C6H10N2OS.C6H5NO2.C2H2.HNO3/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-8-10(4-6-20-16(18)19)21-12(14-8)15-11(17)9-3-2-5-13-7-9;1-8-10(4-6-16)18-12(14-8)15-11(17)9-3-2-5-13-7-9;1-4-5(2-3-9)10-6(7)8-4;8-6(9)5-2-1-3-7-4-5;1-2;2-1(3)4/h12-13H,1-10H2;2-3,5,7H,4,6H2,1H3,(H,14,15,17);2-3,5,7,16H,4,6H2,1H3,(H,14,15,17);9H,2-3H2,1H3,(H2,7,8);1-4H,(H,8,9);1-2H;(H,2,3,4)/i;;;;;1D;.
What are the key properties of 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid?
2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid has a molecular weight of 1149.37 g/mol, XLogP of 8.56, 15 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol;deuterioethyne;N,N'-dicyclohexylmethanediimine;N-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-[4-methyl-2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]ethyl nitrate;nitric acid;pyridine-3-carboxylic acid is sourced from PubChem (CID 157246344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).