formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole

C42H44N8O7S2 — CID 157212002

IUPACformaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole
SMILESC=O.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1.O=[N+]([O-])c1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccccc1
InChIInChI=1S/C21H22N4O3S.C20H20N4O3S.CH2O/c1-24-9-7-16(8-10-24)21-23-13-19(29-21)17-11-18(20(22-12-17)25(26)27)28-14-15-5-3-2-4-6-15;25-24(26)19-17(27-13-14-4-2-1-3-5-14)10-16(11-22-19)18-12-23-20(28-18)15-6-8-21-9-7-15;1-2/h2-6,11-13,16H,7-10,14H2,1H3;1-5,10-12,15,21H,6-9,13H2;1H2
InChIKeyARZOERHXZNGSRU-UHFFFAOYSA-N
MW837.00 g/mol
LogP8.48
Rot. Bonds12

About formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole

formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole (PubChem CID 157212002) has the molecular formula C42H44N8O7S2 and a molecular weight of 837.00 g/mol. Its IUPAC name is formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole.

Molecular Properties

Compound Nameformaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole
PubChem CID157212002
Molecular FormulaC42H44N8O7S2
Molecular Weight837.00 g/mol
Exact Mass836.28
IUPAC Nameformaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole
SMILESC=O.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1.O=[N+]([O-])c1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccccc1
InChIInChI=1S/C21H22N4O3S.C20H20N4O3S.CH2O/c1-24-9-7-16(8-10-24)21-23-13-19(29-21)17-11-18(20(22-12-17)25(26)27)28-14-15-5-3-2-4-6-15;25-24(26)19-17(27-13-14-4-2-1-3-5-14)10-16(11-22-19)18-12-23-20(28-18)15-6-8-21-9-7-15;1-2/h2-6,11-13,16H,7-10,14H2,1H3;1-5,10-12,15,21H,6-9,13H2;1H2
InChIKeyARZOERHXZNGSRU-UHFFFAOYSA-N
XLogP8.48
TPSA188.64 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole?
The IUPAC name of formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole (CID 157212002) is formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole.
What is the SMILES notation for formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole?
The canonical SMILES for formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole is C=O.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1.O=[N+]([O-])c1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccccc1.
What is the InChIKey of formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole?
The InChIKey is ARZOERHXZNGSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S.C20H20N4O3S.CH2O/c1-24-9-7-16(8-10-24)21-23-13-19(29-21)17-11-18(20(22-12-17)25(26)27)28-14-15-5-3-2-4-6-15;25-24(26)19-17(27-13-14-4-2-1-3-5-14)10-16(11-22-19)18-12-23-20(28-18)15-6-8-21-9-7-15;1-2/h2-6,11-13,16H,7-10,14H2,1H3;1-5,10-12,15,21H,6-9,13H2;1H2.
What are the key properties of formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole?
formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole has a molecular weight of 837.00 g/mol, XLogP of 8.48, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole is sourced from PubChem (CID 157212002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).