[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

C37H43Cl2N5O4S — CID 69466893

IUPAC[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
SMILESCCOc1ccc(C(=O)N2CCCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(C)=O)CC1
InChIInChI=1S/C37H43Cl2N5O4S/c1-3-48-32-16-11-28(36(45)42-17-5-4-6-18-42)25-31(32)35-40-33(26-7-12-29(38)13-8-26)34(27-9-14-30(39)15-10-27)44(35)37(46)43-21-19-41(20-22-43)23-24-49(2)47/h7-16,25,33-34H,3-6,17-24H2,1-2H3/t33-,34+,49?/m0/s1
InChIKeyYUXIKINTTXFRKZ-NNDSGPPUSA-N
MW724.76 g/mol
LogP6.68
Rot. Bonds9

About [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

[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 (PubChem CID 69466893) has the molecular formula C37H43Cl2N5O4S and a molecular weight of 724.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69466893
Molecular FormulaC37H43Cl2N5O4S
Molecular Weight724.76 g/mol
Exact Mass723.24
IUPAC Name[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
SMILESCCOc1ccc(C(=O)N2CCCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(C)=O)CC1
InChIInChI=1S/C37H43Cl2N5O4S/c1-3-48-32-16-11-28(36(45)42-17-5-4-6-18-42)25-31(32)35-40-33(26-7-12-29(38)13-8-26)34(27-9-14-30(39)15-10-27)44(35)37(46)43-21-19-41(20-22-43)23-24-49(2)47/h7-16,25,33-34H,3-6,17-24H2,1-2H3/t33-,34+,49?/m0/s1
InChIKeyYUXIKINTTXFRKZ-NNDSGPPUSA-N
XLogP6.68
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone
CID 87846153
[(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
[2-(4-chloro-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 22720972
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]methanone
CID 59792683
[(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
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
[(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
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 87608288
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride
CID 158084585
[5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 161156151
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone
CID 59792746
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride
CID 11556630

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOc1ccc(C(=O)N2CCCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(C)=O)CC1.
What is the InChIKey of [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?
The InChIKey is YUXIKINTTXFRKZ-NNDSGPPUSA-N. The full InChI is InChI=1S/C37H43Cl2N5O4S/c1-3-48-32-16-11-28(36(45)42-17-5-4-6-18-42)25-31(32)35-40-33(26-7-12-29(38)13-8-26)34(27-9-14-30(39)15-10-27)44(35)37(46)43-21-19-41(20-22-43)23-24-49(2)47/h7-16,25,33-34H,3-6,17-24H2,1-2H3/t33-,34+,49?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 724.76 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69466893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).