[4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone

C24H28ClN5OS — CID 3567642

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1nc(N2CCCCC2)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1
InChIInChI=1S/C24H28ClN5OS/c1-16-20-22(29-9-4-3-5-10-29)26-17(2)27-23(20)32-21(16)24(31)30-13-11-28(12-14-30)19-8-6-7-18(25)15-19/h6-8,15H,3-5,9-14H2,1-2H3
InChIKeyUDIGVXFYWXLUNZ-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.91
Rot. Bonds3

About [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 3567642) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone
PubChem CID3567642
Molecular FormulaC24H28ClN5OS
Molecular Weight470.04 g/mol
Exact Mass469.17
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1nc(N2CCCCC2)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1
InChIInChI=1S/C24H28ClN5OS/c1-16-20-22(29-9-4-3-5-10-29)26-17(2)27-23(20)32-21(16)24(31)30-13-11-28(12-14-30)19-8-6-7-18(25)15-19/h6-8,15H,3-5,9-14H2,1-2H3
InChIKeyUDIGVXFYWXLUNZ-UHFFFAOYSA-N
XLogP4.91
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone (CID 3567642) is [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone is Cc1nc(N2CCCCC2)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is UDIGVXFYWXLUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c1-16-20-22(29-9-4-3-5-10-29)26-17(2)27-23(20)32-21(16)24(31)30-13-11-28(12-14-30)19-8-6-7-18(25)15-19/h6-8,15H,3-5,9-14H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 470.04 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 3567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).