3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C26H34ClN5O4S — CID 67323187

IUPAC3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCN1CCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C26H34ClN5O4S/c1-31-10-8-21(9-11-31)29-24(33)14-18-6-12-32(13-7-18)25-23(16-22(17-28-25)37(2,35)36)30-26(34)19-4-3-5-20(27)15-19/h3-5,15-18,21H,6-14H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyWFIPQSWBTBSAHV-UHFFFAOYSA-N
MW548.11 g/mol
LogP3.21
Rot. Bonds7

About 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67323187) has the molecular formula C26H34ClN5O4S and a molecular weight of 548.11 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67323187
Molecular FormulaC26H34ClN5O4S
Molecular Weight548.11 g/mol
Exact Mass547.20
IUPAC Name3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCN1CCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C26H34ClN5O4S/c1-31-10-8-21(9-11-31)29-24(33)14-18-6-12-32(13-7-18)25-23(16-22(17-28-25)37(2,35)36)30-26(34)19-4-3-5-20(27)15-19/h3-5,15-18,21H,6-14H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyWFIPQSWBTBSAHV-UHFFFAOYSA-N
XLogP3.21
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.11
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67323187) is 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CN1CCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is WFIPQSWBTBSAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4S/c1-31-10-8-21(9-11-31)29-24(33)14-18-6-12-32(13-7-18)25-23(16-22(17-28-25)37(2,35)36)30-26(34)19-4-3-5-20(27)15-19/h3-5,15-18,21H,6-14H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 548.11 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67323187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).