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

C24H22ClN3S — CID 2393841

IUPAC4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
SMILESClc1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1
InChIInChI=1S/C24H22ClN3S/c25-20-8-6-19(7-9-20)21-15-29-24-22(21)23(26-16-27-24)28-12-10-18(11-13-28)14-17-4-2-1-3-5-17/h1-9,15-16,18H,10-14H2
InChIKeyRAFRCKKLXPAZKN-UHFFFAOYSA-N
MW419.98 g/mol
LogP6.47
Rot. Bonds4

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

4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine (PubChem CID 2393841) has the molecular formula C24H22ClN3S and a molecular weight of 419.98 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
PubChem CID2393841
Molecular FormulaC24H22ClN3S
Molecular Weight419.98 g/mol
Exact Mass419.12
IUPAC Name4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
SMILESClc1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1
InChIInChI=1S/C24H22ClN3S/c25-20-8-6-19(7-9-20)21-15-29-24-22(21)23(26-16-27-24)28-12-10-18(11-13-28)14-17-4-2-1-3-5-17/h1-9,15-16,18H,10-14H2
InChIKeyRAFRCKKLXPAZKN-UHFFFAOYSA-N
XLogP6.47
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.98
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine (CID 2393841) is 4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine is Clc1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is RAFRCKKLXPAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3S/c25-20-8-6-19(7-9-20)21-15-29-24-22(21)23(26-16-27-24)28-12-10-18(11-13-28)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-chlorophenyl)thieno[2,3-d]pyrimidine?
4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 419.98 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2393841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).