2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide

C21H26ClN5OS — CID 59475908

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
SMILESO=S1CCc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc(N3CCCCC3)c21
InChIInChI=1S/C21H26ClN5OS/c22-16-4-6-17(7-5-16)25-11-13-27(14-12-25)21-23-18-8-15-29(28)19(18)20(24-21)26-9-2-1-3-10-26/h4-7H,1-3,8-15H2
InChIKeyLGTBSCUNDLZRRO-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.11
Rot. Bonds3

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide

2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide (PubChem CID 59475908) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
PubChem CID59475908
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
SMILESO=S1CCc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc(N3CCCCC3)c21
InChIInChI=1S/C21H26ClN5OS/c22-16-4-6-17(7-5-16)25-11-13-27(14-12-25)21-23-18-8-15-29(28)19(18)20(24-21)26-9-2-1-3-10-26/h4-7H,1-3,8-15H2
InChIKeyLGTBSCUNDLZRRO-UHFFFAOYSA-N
XLogP3.11
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide (CID 59475908) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide is O=S1CCc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc(N3CCCCC3)c21.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The InChIKey is LGTBSCUNDLZRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c22-16-4-6-17(7-5-16)25-11-13-27(14-12-25)21-23-18-8-15-29(28)19(18)20(24-21)26-9-2-1-3-10-26/h4-7H,1-3,8-15H2.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide has a molecular weight of 431.99 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide is sourced from PubChem (CID 59475908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).