2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole

C21H23N5O3S — CID 157298068

IUPAC2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole
SMILESCC(Oc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C21H23N5O3S/c1-14(15-3-7-22-8-4-15)29-18-11-17(12-23-20(18)26(27)28)19-13-24-21(30-19)16-5-9-25(2)10-6-16/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3
InChIKeyWHPKQFBPHUSFGA-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.46
Rot. Bonds6

About 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole

2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole (PubChem CID 157298068) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole
PubChem CID157298068
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole
SMILESCC(Oc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C21H23N5O3S/c1-14(15-3-7-22-8-4-15)29-18-11-17(12-23-20(18)26(27)28)19-13-24-21(30-19)16-5-9-25(2)10-6-16/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3
InChIKeyWHPKQFBPHUSFGA-UHFFFAOYSA-N
XLogP4.46
TPSA94.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-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 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole (CID 157298068) is 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole is CC(Oc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1[N+](=O)[O-])c1ccncc1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole?
The InChIKey is WHPKQFBPHUSFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14(15-3-7-22-8-4-15)29-18-11-17(12-23-20(18)26(27)28)19-13-24-21(30-19)16-5-9-25(2)10-6-16/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole?
2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole has a molecular weight of 425.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 157298068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).