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

C26H34ClN5O4S — CID 67322975

IUPAC3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCN1CCCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C26H34ClN5O4S/c1-31-10-4-7-21(17-31)29-24(33)13-18-8-11-32(12-9-18)25-23(15-22(16-28-25)37(2,35)36)30-26(34)19-5-3-6-20(27)14-19/h3,5-6,14-16,18,21H,4,7-13,17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyRZPUYXIKYIHBFQ-UHFFFAOYSA-N
MW548.11 g/mol
LogP3.21
Rot. Bonds7

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

3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67322975) 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-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67322975
Molecular FormulaC26H34ClN5O4S
Molecular Weight548.11 g/mol
Exact Mass547.20
IUPAC Name3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCN1CCCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C26H34ClN5O4S/c1-31-10-4-7-21(17-31)29-24(33)13-18-8-11-32(12-9-18)25-23(15-22(16-28-25)37(2,35)36)30-26(34)19-5-3-6-20(27)14-19/h3,5-6,14-16,18,21H,4,7-13,17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyRZPUYXIKYIHBFQ-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-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67322975) is 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-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-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CN1CCCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is RZPUYXIKYIHBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4S/c1-31-10-4-7-21(17-31)29-24(33)13-18-8-11-32(12-9-18)25-23(15-22(16-28-25)37(2,35)36)30-26(34)19-5-3-6-20(27)14-19/h3,5-6,14-16,18,21H,4,7-13,17H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of 3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[(1-methylpiperidin-3-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-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67322975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).