5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate

C79H101N17O16S — CID 160983091

IUPAC5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.COC(=O)c1ccc(N2CCN(C(C)=O)CC2)cn1.COC(=O)c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C27H31N5O4S.C16H23N3O4.C13H17N3O3.C12H15N3O3.C11H15N3O2/c1-18(33)31-11-13-32(14-12-31)20-8-10-22(28-17-20)25(34)29-23-16-19(24-6-5-15-37-24)7-9-21(23)30-26(35)36-27(2,3)4;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-10(17)15-5-7-16(8-6-15)11-3-4-12(14-9-11)13(18)19-2;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12(17)18)13-8-10;1-16-11(15)10-3-2-9(8-13-10)14-6-4-12-5-7-14/h5-10,15-17H,11-14H2,1-4H3,(H,29,34)(H,30,35);5-6,11H,7-10H2,1-4H3;3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,17,18);2-3,8,12H,4-7H2,1H3
InChIKeySZTRLMZADXMBDE-UHFFFAOYSA-N
MW1576.85 g/mol
LogP8.27
Rot. Bonds13

About 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate

5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate (PubChem CID 160983091) has the molecular formula C79H101N17O16S and a molecular weight of 1576.85 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate
PubChem CID160983091
Molecular FormulaC79H101N17O16S
Molecular Weight1576.85 g/mol
Exact Mass1575.73
IUPAC Name5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.COC(=O)c1ccc(N2CCN(C(C)=O)CC2)cn1.COC(=O)c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C27H31N5O4S.C16H23N3O4.C13H17N3O3.C12H15N3O3.C11H15N3O2/c1-18(33)31-11-13-32(14-12-31)20-8-10-22(28-17-20)25(34)29-23-16-19(24-6-5-15-37-24)7-9-21(23)30-26(35)36-27(2,3)4;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-10(17)15-5-7-16(8-6-15)11-3-4-12(14-9-11)13(18)19-2;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12(17)18)13-8-10;1-16-11(15)10-3-2-9(8-13-10)14-6-4-12-5-7-14/h5-10,15-17H,11-14H2,1-4H3,(H,29,34)(H,30,35);5-6,11H,7-10H2,1-4H3;3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,17,18);2-3,8,12H,4-7H2,1H3
InChIKeySZTRLMZADXMBDE-UHFFFAOYSA-N
XLogP8.27
TPSA366.78 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.85
LogP ≤ 58.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate (CID 160983091) is 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate is CC(=O)N1CCN(c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.COC(=O)c1ccc(N2CCN(C(C)=O)CC2)cn1.COC(=O)c1ccc(N2CCNCC2)cn1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate?
The InChIKey is SZTRLMZADXMBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S.C16H23N3O4.C13H17N3O3.C12H15N3O3.C11H15N3O2/c1-18(33)31-11-13-32(14-12-31)20-8-10-22(28-17-20)25(34)29-23-16-19(24-6-5-15-37-24)7-9-21(23)30-26(35)36-27(2,3)4;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-10(17)15-5-7-16(8-6-15)11-3-4-12(14-9-11)13(18)19-2;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12(17)18)13-8-10;1-16-11(15)10-3-2-9(8-13-10)14-6-4-12-5-7-14/h5-10,15-17H,11-14H2,1-4H3,(H,29,34)(H,30,35);5-6,11H,7-10H2,1-4H3;3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,17,18);2-3,8,12H,4-7H2,1H3.
What are the key properties of 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate?
5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate has a molecular weight of 1576.85 g/mol, XLogP of 8.27, 13 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;tert-butyl N-[2-[[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 160983091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).