bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid

C67H82BrN11O10S — CID 159275601

IUPACbis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCCCC2)cn1.CS.O=C(O)c1ccc(N2CCCCC2)cn1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1
InChIInChI=1S/2C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2.CH4S/c2*22-18(21(23)14-15-7-3-1-4-8-15)17-10-9-16(13-19-17)20-11-5-2-6-12-20;1-16-12(15)11-6-5-10(9-13-11)14-7-3-2-4-8-14;14-11(15)10-5-4-9(8-12-10)13-6-2-1-3-7-13;1-11-7(10)6-3-2-5(8)4-9-6;1-2/h2*1,3-4,7-10,13,23H,2,5-6,11-12,14H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3;2H,1H3
InChIKeyKYGOEJNTGGZBEY-UHFFFAOYSA-N
MW1313.43 g/mol
LogP12.01
Rot. Bonds13

About bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid

bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid (PubChem CID 159275601) has the molecular formula C67H82BrN11O10S and a molecular weight of 1313.43 g/mol. Its IUPAC name is bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
PubChem CID159275601
Molecular FormulaC67H82BrN11O10S
Molecular Weight1313.43 g/mol
Exact Mass1311.52
IUPAC Namebis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCCCC2)cn1.CS.O=C(O)c1ccc(N2CCCCC2)cn1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1
InChIInChI=1S/2C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2.CH4S/c2*22-18(21(23)14-15-7-3-1-4-8-15)17-10-9-16(13-19-17)20-11-5-2-6-12-20;1-16-12(15)11-6-5-10(9-13-11)14-7-3-2-4-8-14;14-11(15)10-5-4-9(8-12-10)13-6-2-1-3-7-13;1-11-7(10)6-3-2-5(8)4-9-6;1-2/h2*1,3-4,7-10,13,23H,2,5-6,11-12,14H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3;2H,1H3
InChIKeyKYGOEJNTGGZBEY-UHFFFAOYSA-N
XLogP12.01
TPSA248.39 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.43
LogP ≤ 512.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
2-(2-Amino-5-phenylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 157473886
3-(bromomethyl)-7-ethyl-5H-quinolin-6-one;tert-butyl 4-[6-(ethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-ethyl-5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;N-ethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 157725322
CID 157888668
CID 157888668
4-aminocyclohexane-1,3-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158037620
3-aminopiperidine-2,6-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158271643
bis(N-benzyl-4-[benzyl(methyl)amino]-N-hydroxypyridine-2-carboxamide);4-[benzyl(methyl)amino]pyridine-2-carboxylic acid;methyl 4-[benzyl(methyl)amino]pyridine-2-carboxylate;methyl 4-bromopyridine-2-carboxylate
CID 158490187
Methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 158526359
3-Bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate
CID 158858402
N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid
CID 159536177
N-(2-amino-5-phenylphenyl)-5-piperazin-1-ylpyridine-2-carboxamide;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 159541349
N-benzyl-4-[benzyl(methyl)amino]-N-hydroxypyridine-2-carboxamide;4-[benzyl(methyl)amino]pyridine-2-carboxylic acid;methyl 4-[benzyl(methyl)amino]pyridine-2-carboxylate;methyl 4-bromopyridine-2-carboxylate
CID 159783155

Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid?
The IUPAC name of bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid (CID 159275601) is bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid.
What is the SMILES notation for bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid?
The canonical SMILES for bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid is COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCCCC2)cn1.CS.O=C(O)c1ccc(N2CCCCC2)cn1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1.O=C(c1ccc(N2CCCCC2)cn1)N(O)Cc1ccccc1.
What is the InChIKey of bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid?
The InChIKey is KYGOEJNTGGZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21N3O2.C12H16N2O2.C11H14N2O2.C7H6BrNO2.CH4S/c2*22-18(21(23)14-15-7-3-1-4-8-15)17-10-9-16(13-19-17)20-11-5-2-6-12-20;1-16-12(15)11-6-5-10(9-13-11)14-7-3-2-4-8-14;14-11(15)10-5-4-9(8-12-10)13-6-2-1-3-7-13;1-11-7(10)6-3-2-5(8)4-9-6;1-2/h2*1,3-4,7-10,13,23H,2,5-6,11-12,14H2;5-6,9H,2-4,7-8H2,1H3;4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3;2H,1H3.
What are the key properties of bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid?
bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid has a molecular weight of 1313.43 g/mol, XLogP of 12.01, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-N-hydroxy-5-piperidin-1-ylpyridine-2-carboxamide);methanethiol;methyl 5-bromopyridine-2-carboxylate;methyl 5-piperidin-1-ylpyridine-2-carboxylate;5-piperidin-1-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 159275601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).