N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C22H18N4O6S2 — CID 137463615

IUPACN-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCOCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2cccnc2)cc1
InChIInChI=1S/C22H18N4O6S2/c1-30-11-12-31-15-6-4-14(5-7-15)19-21(32-16-3-2-10-23-13-16)34-22(24-19)25-20(27)17-8-9-18(33-17)26(28)29/h2-10,13H,11-12H2,1H3,(H,24,25,27)
InChIKeyLBSUKRHJRMDOTI-UHFFFAOYSA-N
MW498.54 g/mol
LogP5.24
Rot. Bonds10

About N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463615) has the molecular formula C22H18N4O6S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID137463615
Molecular FormulaC22H18N4O6S2
Molecular Weight498.54 g/mol
Exact Mass498.07
IUPAC NameN-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCOCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2cccnc2)cc1
InChIInChI=1S/C22H18N4O6S2/c1-30-11-12-31-15-6-4-14(5-7-15)19-21(32-16-3-2-10-23-13-16)34-22(24-19)25-20(27)17-8-9-18(33-17)26(28)29/h2-10,13H,11-12H2,1H3,(H,24,25,27)
InChIKeyLBSUKRHJRMDOTI-UHFFFAOYSA-N
XLogP5.24
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463615) is N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is COCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2cccnc2)cc1.
What is the InChIKey of N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is LBSUKRHJRMDOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6S2/c1-30-11-12-31-15-6-4-14(5-7-15)19-21(32-16-3-2-10-23-13-16)34-22(24-19)25-20(27)17-8-9-18(33-17)26(28)29/h2-10,13H,11-12H2,1H3,(H,24,25,27).
What are the key properties of N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyethoxy)phenyl]-5-pyridin-3-yloxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).