1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one

C19H23ClN4O3S — CID 67508853

IUPAC1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCc1cccnc1-c1cc(N2CCN(C(=O)CCS(C)(=O)=O)CC2)ncc1Cl
InChIInChI=1S/C19H23ClN4O3S/c1-14-4-3-6-21-19(14)15-12-17(22-13-16(15)20)23-7-9-24(10-8-23)18(25)5-11-28(2,26)27/h3-4,6,12-13H,5,7-11H2,1-2H3
InChIKeyDMCAUTQRADFYJE-UHFFFAOYSA-N
MW422.94 g/mol
LogP2.19
Rot. Bonds5

About 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one

1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 67508853) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID67508853
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCc1cccnc1-c1cc(N2CCN(C(=O)CCS(C)(=O)=O)CC2)ncc1Cl
InChIInChI=1S/C19H23ClN4O3S/c1-14-4-3-6-21-19(14)15-12-17(22-13-16(15)20)23-7-9-24(10-8-23)18(25)5-11-28(2,26)27/h3-4,6,12-13H,5,7-11H2,1-2H3
InChIKeyDMCAUTQRADFYJE-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one (CID 67508853) is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one is Cc1cccnc1-c1cc(N2CCN(C(=O)CCS(C)(=O)=O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is DMCAUTQRADFYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-14-4-3-6-21-19(14)15-12-17(22-13-16(15)20)23-7-9-24(10-8-23)18(25)5-11-28(2,26)27/h3-4,6,12-13H,5,7-11H2,1-2H3.
What are the key properties of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 422.94 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 67508853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).