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

C58H81N13O15S3 — CID 160717981

IUPACacetyl 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
SMILESC.C.C(=NC1CCCCC1)=NC1CCCCC1.CC(=O)OC(C)=O.Cc1nc(CN)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.C7H12N2OS.C6H5NO2.C4H6O3.C2H2.2CH4.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;1-5-6(2-3-10)11-7(4-8)9-5;8-6(9)5-2-1-3-7-4-5;1-3(5)7-4(2)6;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);10H,2-4,8H2,1H3;1-4H,(H,8,9);1-2H3;1-2H;2*1H4;(H,2,3,4)/i;;;;;;1D;;;
InChIKeyWDDHTSGJLHLYID-WPEJIVRLSA-N
MW1297.57 g/mol
LogP9.80
Rot. Bonds16

About 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

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 (PubChem CID 160717981) has the molecular formula C58H81N13O15S3 and a molecular weight of 1297.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetyl 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
PubChem CID160717981
Molecular FormulaC58H81N13O15S3
Molecular Weight1297.57 g/mol
Exact Mass1296.52
IUPAC Nameacetyl 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
SMILESC.C.C(=NC1CCCCC1)=NC1CCCCC1.CC(=O)OC(C)=O.Cc1nc(CN)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.C7H12N2OS.C6H5NO2.C4H6O3.C2H2.2CH4.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;1-5-6(2-3-10)11-7(4-8)9-5;8-6(9)5-2-1-3-7-4-5;1-3(5)7-4(2)6;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);10H,2-4,8H2,1H3;1-4H,(H,8,9);1-2H3;1-2H;2*1H4;(H,2,3,4)/i;;;;;;1D;;;
InChIKeyWDDHTSGJLHLYID-WPEJIVRLSA-N
XLogP9.80
TPSA423.15 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001297.57
LogP ≤ 59.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 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 with MolForge

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Related Compounds

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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C(=NC1CCCCC1)=NC1CCCCC1.CC(=O)OC(C)=O.Cc1nc(CN)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 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?
The InChIKey is WDDHTSGJLHLYID-WPEJIVRLSA-N. The full InChI is InChI=1S/C13H22N2.C12H12N4O4S.C12H13N3O2S.C7H12N2OS.C6H5NO2.C4H6O3.C2H2.2CH4.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;1-5-6(2-3-10)11-7(4-8)9-5;8-6(9)5-2-1-3-7-4-5;1-3(5)7-4(2)6;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);10H,2-4,8H2,1H3;1-4H,(H,8,9);1-2H3;1-2H;2*1H4;(H,2,3,4)/i;;;;;;1D;;;.
What are the key properties of 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?
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 has a molecular weight of 1297.57 g/mol, XLogP of 9.80, 16 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160717981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).