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

C21H22N4O3S — CID 157212004

IUPAC2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole
SMILESCN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1
InChIInChI=1S/C21H22N4O3S/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/h2-6,11-13,16H,7-10,14H2,1H3
InChIKeySIDDHQVTVLHYIC-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.50
Rot. Bonds6

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

2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole (PubChem CID 157212004) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole
PubChem CID157212004
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole
SMILESCN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1
InChIInChI=1S/C21H22N4O3S/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/h2-6,11-13,16H,7-10,14H2,1H3
InChIKeySIDDHQVTVLHYIC-UHFFFAOYSA-N
XLogP4.50
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole (CID 157212004) is 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole is CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole?
The InChIKey is SIDDHQVTVLHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/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/h2-6,11-13,16H,7-10,14H2,1H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole?
2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole has a molecular weight of 410.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole is sourced from PubChem (CID 157212004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).