2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol

C16H19N3O4S — CID 97158501

IUPAC2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCC[C@@H](c3nccs3)C2)c([N+](=O)[O-])cc1O
InChIInChI=1S/C16H19N3O4S/c1-23-15-7-12(13(19(21)22)8-14(15)20)10-18-5-2-3-11(9-18)16-17-4-6-24-16/h4,6-8,11,20H,2-3,5,9-10H2,1H3/t11-/m1/s1
InChIKeyYNRSMYCHAKIHLB-LLVKDONJSA-N
MW349.41 g/mol
LogP3.15
Rot. Bonds5

About 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol

2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol (PubChem CID 97158501) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol
PubChem CID97158501
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCC[C@@H](c3nccs3)C2)c([N+](=O)[O-])cc1O
InChIInChI=1S/C16H19N3O4S/c1-23-15-7-12(13(19(21)22)8-14(15)20)10-18-5-2-3-11(9-18)16-17-4-6-24-16/h4,6-8,11,20H,2-3,5,9-10H2,1H3/t11-/m1/s1
InChIKeyYNRSMYCHAKIHLB-LLVKDONJSA-N
XLogP3.15
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
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-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol (CID 97158501) is 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol is COc1cc(CN2CCC[C@@H](c3nccs3)C2)c([N+](=O)[O-])cc1O.
What is the InChIKey of 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is YNRSMYCHAKIHLB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-23-15-7-12(13(19(21)22)8-14(15)20)10-18-5-2-3-11(9-18)16-17-4-6-24-16/h4,6-8,11,20H,2-3,5,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol?
2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 349.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-4-[[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 97158501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).