2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide

C40H50Cl2N6O5S — CID 163487248

IUPAC2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C1=N[C@@H](Cc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(C)C(C)C)CC1
InChIInChI=1S/C40H50Cl2N6O5S/c1-5-53-36-18-17-33(54(51,52)47-19-7-6-8-20-47)26-34(36)39-43-35(25-29-9-13-31(41)14-10-29)38(30-11-15-32(42)16-12-30)48(39)40(50)46-23-21-45(22-24-46)27-37(49)44(4)28(2)3/h9-18,26,28,35,38H,5-8,19-25,27H2,1-4H3/t35-,38+/m0/s1
InChIKeyCJPDYYXREKMJDJ-ZGAWMTGXSA-N
MW797.85 g/mol
LogP6.59
Rot. Bonds11

About 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide

2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide (PubChem CID 163487248) has the molecular formula C40H50Cl2N6O5S and a molecular weight of 797.85 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
PubChem CID163487248
Molecular FormulaC40H50Cl2N6O5S
Molecular Weight797.85 g/mol
Exact Mass796.29
IUPAC Name2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C1=N[C@@H](Cc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(C)C(C)C)CC1
InChIInChI=1S/C40H50Cl2N6O5S/c1-5-53-36-18-17-33(54(51,52)47-19-7-6-8-20-47)26-34(36)39-43-35(25-29-9-13-31(41)14-10-29)38(30-11-15-32(42)16-12-30)48(39)40(50)46-23-21-45(22-24-46)27-37(49)44(4)28(2)3/h9-18,26,28,35,38H,5-8,19-25,27H2,1-4H3/t35-,38+/m0/s1
InChIKeyCJPDYYXREKMJDJ-ZGAWMTGXSA-N
XLogP6.59
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.85
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide with MolForge

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Related Compounds

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69465855
[(4S,5R)-2-(4-chloro-2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 11679474
2-[4-[(5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 70985722
3-[4,5-bis(4-chlorophenyl)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 11853125
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-morpholin-4-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68871149
2-[4-[4,5-bis(4-chlorophenyl)-2-[4-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 68872958
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 68870318
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68869795
3-[4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 11857037
[3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfinylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxyphenyl]-piperidin-1-ylmethanone
CID 69466893
3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 11853372
3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride
CID 68872406

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide (CID 163487248) is 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide is CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C1=N[C@@H](Cc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(C)C(C)C)CC1.
What is the InChIKey of 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is CJPDYYXREKMJDJ-ZGAWMTGXSA-N. The full InChI is InChI=1S/C40H50Cl2N6O5S/c1-5-53-36-18-17-33(54(51,52)47-19-7-6-8-20-47)26-34(36)39-43-35(25-29-9-13-31(41)14-10-29)38(30-11-15-32(42)16-12-30)48(39)40(50)46-23-21-45(22-24-46)27-37(49)44(4)28(2)3/h9-18,26,28,35,38H,5-8,19-25,27H2,1-4H3/t35-,38+/m0/s1.
What are the key properties of 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide?
2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 797.85 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 163487248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).