4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide

C48H51ClN6O6S2 — CID 87315948

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide (PubChem CID 87315948) has the molecular formula C48H51ClN6O6S2 and a molecular weight of 907.56 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide
• PubChem CID: 87315948
• Molecular Formula: C48H51ClN6O6S2
• Molecular Weight: 907.56 g/mol
• Exact Mass: 906.30
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCOCC5)c(-c5nccs5)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H51ClN6O6S2/c1-48(2)15-11-35(42(28-48)33-3-5-36(49)6-4-33)30-54-18-20-55(21-19-54)37-7-9-40(44(26-37)61-38-8-10-43-34(25-38)12-16-50-43)45(56)53-63(57,58)39-27-41(47-51-17-24-62-47)46(52-29-39)60-31-32-13-22-59-23-14-32/h3-10,12,16-17,24-27,29,32,50H,11,13-15,18-23,28,30-31H2,1-2H3,(H,53,56)
• InChIKey: YDPGMDBSEGKBIR-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 138.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.56
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide (CID 87315948) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCOCC5)c(-c5nccs5)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide?

The InChIKey is YDPGMDBSEGKBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51ClN6O6S2/c1-48(2)15-11-35(42(28-48)33-3-5-36(49)6-4-33)30-54-18-20-55(21-19-54)37-7-9-40(44(26-37)61-38-8-10-43-34(25-38)12-16-50-43)45(56)53-63(57,58)39-27-41(47-51-17-24-62-47)46(52-29-39)60-31-32-13-22-59-23-14-32/h3-10,12,16-17,24-27,29,32,50H,11,13-15,18-23,28,30-31H2,1-2H3,(H,53,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 907.56 g/mol, XLogP of 9.84, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 87315948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).