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

C20H25ClN4O3S — CID 56956240

IUPAC1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1
InChIInChI=1S/C20H25ClN4O3S/c1-14-10-15(2)20(23-12-14)16-11-18(22-13-17(16)21)24-5-7-25(8-6-24)19(26)4-9-29(3,27)28/h10-13H,4-9H2,1-3H3
InChIKeyBBVNTTZIOTWDSV-UHFFFAOYSA-N
MW436.97 g/mol
LogP2.50
Rot. Bonds5

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

1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 56956240) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID56956240
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1
InChIInChI=1S/C20H25ClN4O3S/c1-14-10-15(2)20(23-12-14)16-11-18(22-13-17(16)21)24-5-7-25(8-6-24)19(26)4-9-29(3,27)28/h10-13H,4-9H2,1-3H3
InChIKeyBBVNTTZIOTWDSV-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 52.50
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-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one (CID 56956240) is 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one is Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1.
What is the InChIKey of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is BBVNTTZIOTWDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-14-10-15(2)20(23-12-14)16-11-18(22-13-17(16)21)24-5-7-25(8-6-24)19(26)4-9-29(3,27)28/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 436.97 g/mol, XLogP of 2.50, 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-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 56956240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).