3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C77H98Cl3N13O14S3 — CID 87377688

IUPAC3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCN1CCCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.COC1CCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(O)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H34ClN5O4S.C26H33ClN4O5S.C25H31ClN4O5S/c1-30-9-4-10-31(14-13-30)24(33)15-19-7-11-32(12-8-19)25-23(17-22(18-28-25)37(2,35)36)29-26(34)20-5-3-6-21(27)16-20;1-36-21-8-12-30(13-9-21)24(32)14-18-6-10-31(11-7-18)25-23(16-22(17-28-25)37(2,34)35)29-26(33)19-4-3-5-20(27)15-19;1-36(34,35)21-15-22(28-25(33)18-3-2-4-19(26)14-18)24(27-16-21)30-9-5-17(6-10-30)13-23(32)29-11-7-20(31)8-12-29/h3,5-6,16-19H,4,7-15H2,1-2H3,(H,29,34);3-5,15-18,21H,6-14H2,1-2H3,(H,29,33);2-4,14-17,20,31H,5-13H2,1H3,(H,28,33)
InChIKeyZCWGFCVRSWMOKY-UHFFFAOYSA-N
MW1632.27 g/mol
LogP9.78
Rot. Bonds19

About 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 87377688) has the molecular formula C77H98Cl3N13O14S3 and a molecular weight of 1632.27 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID87377688
Molecular FormulaC77H98Cl3N13O14S3
Molecular Weight1632.27 g/mol
Exact Mass1629.56
IUPAC Name3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCN1CCCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.COC1CCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(O)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H34ClN5O4S.C26H33ClN4O5S.C25H31ClN4O5S/c1-30-9-4-10-31(14-13-30)24(33)15-19-7-11-32(12-8-19)25-23(17-22(18-28-25)37(2,35)36)29-26(34)20-5-3-6-21(27)16-20;1-36-21-8-12-30(13-9-21)24(32)14-18-6-10-31(11-7-18)25-23(16-22(17-28-25)37(2,34)35)29-26(33)19-4-3-5-20(27)15-19;1-36(34,35)21-15-22(28-25(33)18-3-2-4-19(26)14-18)24(27-16-21)30-9-5-17(6-10-30)13-23(32)29-11-7-20(31)8-12-29/h3,5-6,16-19H,4,7-15H2,1-2H3,(H,29,34);3-5,15-18,21H,6-14H2,1-2H3,(H,29,33);2-4,14-17,20,31H,5-13H2,1H3,(H,28,33)
InChIKeyZCWGFCVRSWMOKY-UHFFFAOYSA-N
XLogP9.78
TPSA331.74 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.27
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 87377688) is 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CN1CCCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.COC1CCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(O)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is ZCWGFCVRSWMOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4S.C26H33ClN4O5S.C25H31ClN4O5S/c1-30-9-4-10-31(14-13-30)24(33)15-19-7-11-32(12-8-19)25-23(17-22(18-28-25)37(2,35)36)29-26(34)20-5-3-6-21(27)16-20;1-36-21-8-12-30(13-9-21)24(32)14-18-6-10-31(11-7-18)25-23(16-22(17-28-25)37(2,34)35)29-26(33)19-4-3-5-20(27)15-19;1-36(34,35)21-15-22(28-25(33)18-3-2-4-19(26)14-18)24(27-16-21)30-9-5-17(6-10-30)13-23(32)29-11-7-20(31)8-12-29/h3,5-6,16-19H,4,7-15H2,1-2H3,(H,29,34);3-5,15-18,21H,6-14H2,1-2H3,(H,29,33);2-4,14-17,20,31H,5-13H2,1H3,(H,28,33).
What are the key properties of 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 1632.27 g/mol, XLogP of 9.78, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 87377688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).