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

C48H52ClN7O4S2 — CID 67227367

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide (PubChem CID 67227367) has the molecular formula C48H52ClN7O4S2 and a molecular weight of 890.58 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide
• PubChem CID: 67227367
• Molecular Formula: C48H52ClN7O4S2
• Molecular Weight: 890.58 g/mol
• Exact Mass: 889.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)c4cnc(NCC5CCOCC5)c(-c5nccs5)c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H52ClN7O4S2/c1-48(2)16-12-34(41(28-48)33-6-8-35(49)9-7-33)31-55-19-21-56(22-20-55)36-10-11-39(44(26-36)60-43-5-3-4-42-38(43)13-17-50-42)46(57)54-62(58)37-27-40(47-51-18-25-61-47)45(53-30-37)52-29-32-14-23-59-24-15-32/h3-11,13,17-18,25-27,30,32,50H,12,14-16,19-24,28-29,31H2,1-2H3,(H,52,53)(H,54,57)
• InChIKey: JHPGEUBQYQODFS-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.58
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide (CID 67227367) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)c4cnc(NCC5CCOCC5)c(-c5nccs5)c4)c(Oc4cccc5[nH]ccc45)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-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide?

The InChIKey is JHPGEUBQYQODFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52ClN7O4S2/c1-48(2)16-12-34(41(28-48)33-6-8-35(49)9-7-33)31-55-19-21-56(22-20-55)36-10-11-39(44(26-36)60-43-5-3-4-42-38(43)13-17-50-42)46(57)54-62(58)37-27-40(47-51-18-25-61-47)45(53-30-37)52-29-32-14-23-59-24-15-32/h3-11,13,17-18,25-27,30,32,50H,12,14-16,19-24,28-29,31H2,1-2H3,(H,52,53)(H,54,57).

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide has a molecular weight of 890.58 g/mol, XLogP of 10.21, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide is sourced from PubChem (CID 67227367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).