tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C58H62Cl4N16O11S4 — CID 167584991

About tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 167584991) has the molecular formula C58H62Cl4N16O11S4 and a molecular weight of 1429.31 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• PubChem CID: 167584991
• Molecular Formula: C58H62Cl4N16O11S4
• Molecular Weight: 1429.31 g/mol
• Exact Mass: 1426.24
• IUPAC Name: tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1ncc(C(O)c2cncc(Cl)c2)s1.CC(C)(C)OC(=O)Nc1nccs1.CN1N=C(C(=O)Nc2ncc(Cc3cncc(Cl)c3)s2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Nc1ncc(Cc2cncc(Cl)c2)s1.O=Cc1cncc(Cl)c1
• InChI: InChI=1S/C15H14ClN5O2S.C14H16ClN3O3S.C9H8ClN3S.C8H12N2O2S.C6H4ClNO.C6H8N2O3/c1-21-13(22)3-2-12(20-21)14(23)19-15-18-8-11(24-15)5-9-4-10(16)7-17-6-9;1-14(2,3)21-13(20)18-12-17-7-10(22-12)11(19)8-4-9(15)6-16-5-8;10-7-1-6(3-12-4-7)2-8-5-13-9(11)14-8;1-8(2,3)12-7(11)10-6-9-4-5-13-6;7-6-1-5(4-9)2-8-3-6;1-8-5(9)3-2-4(7-8)6(10)11/h4,6-8H,2-3,5H2,1H3,(H,18,19,23);4-7,11,19H,1-3H3,(H,17,18,20);1,3-5H,2H2,(H2,11,13);4-5H,1-3H3,(H,9,10,11);1-4H;2-3H2,1H3,(H,10,11)
• InChIKey: HRJOGCHJEIIODL-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 374.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1429.31
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?

The IUPAC name of tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 167584991) is tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

What is the SMILES notation for tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?

The canonical SMILES for tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ncc(C(O)c2cncc(Cl)c2)s1.CC(C)(C)OC(=O)Nc1nccs1.CN1N=C(C(=O)Nc2ncc(Cc3cncc(Cl)c3)s2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Nc1ncc(Cc2cncc(Cl)c2)s1.O=Cc1cncc(Cl)c1.

What is the InChIKey of tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?

The InChIKey is HRJOGCHJEIIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2S.C14H16ClN3O3S.C9H8ClN3S.C8H12N2O2S.C6H4ClNO.C6H8N2O3/c1-21-13(22)3-2-12(20-21)14(23)19-15-18-8-11(24-15)5-9-4-10(16)7-17-6-9;1-14(2,3)21-13(20)18-12-17-7-10(22-12)11(19)8-4-9(15)6-16-5-8;10-7-1-6(3-12-4-7)2-8-5-13-9(11)14-8;1-8(2,3)12-7(11)10-6-9-4-5-13-6;7-6-1-5(4-9)2-8-3-6;1-8-5(9)3-2-4(7-8)6(10)11/h4,6-8H,2-3,5H2,1H3,(H,18,19,23);4-7,11,19H,1-3H3,(H,17,18,20);1,3-5H,2H2,(H2,11,13);4-5H,1-3H3,(H,9,10,11);1-4H;2-3H2,1H3,(H,10,11).

What are the key properties of tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?

tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 1429.31 g/mol, XLogP of 12.03, 12 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(5-chloro-3-pyridinyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate;tert-butyl N-(1,3-thiazol-2-yl)carbamate;5-chloropyridine-3-carbaldehyde;5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-amine;N-[5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 167584991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).