4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine

C24H22N4O2S — CID 118712225

IUPAC4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1
InChIInChI=1S/C24H22N4O2S/c29-28(30)20-8-6-19(7-9-20)21-15-31-24-22(21)23(25-16-26-24)27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-9,15-16,18H,10-14H2
InChIKeyKNBUKZWOXRSVHG-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.73
Rot. Bonds5

About 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine

4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine (PubChem CID 118712225) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine
PubChem CID118712225
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1
InChIInChI=1S/C24H22N4O2S/c29-28(30)20-8-6-19(7-9-20)21-15-31-24-22(21)23(25-16-26-24)27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-9,15-16,18H,10-14H2
InChIKeyKNBUKZWOXRSVHG-UHFFFAOYSA-N
XLogP5.73
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine (CID 118712225) is 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine is O=[N+]([O-])c1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is KNBUKZWOXRSVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-28(30)20-8-6-19(7-9-20)21-15-31-24-22(21)23(25-16-26-24)27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-9,15-16,18H,10-14H2.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine?
4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 430.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 118712225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).