2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone

C33H38Cl2N8O3S — CID 147862216

IUPAC2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone
SMILESCCOc1nc(SC)ncc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCNCC2)CC1
InChIInChI=1S/C33H38Cl2N8O3S/c1-3-46-31-26(20-37-32(39-31)47-2)30-38-28(22-4-8-24(34)9-5-22)29(23-6-10-25(35)11-7-23)43(30)33(45)42-18-16-40(17-19-42)21-27(44)41-14-12-36-13-15-41/h4-11,20,28-29,36H,3,12-19,21H2,1-2H3/t28-,29+/m0/s1
InChIKeyHWXVLKGUSPGSGJ-URLMMPGGSA-N
MW697.69 g/mol
LogP4.62
Rot. Bonds8

About 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone (PubChem CID 147862216) has the molecular formula C33H38Cl2N8O3S and a molecular weight of 697.69 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone
PubChem CID147862216
Molecular FormulaC33H38Cl2N8O3S
Molecular Weight697.69 g/mol
Exact Mass696.22
IUPAC Name2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone
SMILESCCOc1nc(SC)ncc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCNCC2)CC1
InChIInChI=1S/C33H38Cl2N8O3S/c1-3-46-31-26(20-37-32(39-31)47-2)30-38-28(22-4-8-24(34)9-5-22)29(23-6-10-25(35)11-7-23)43(30)33(45)42-18-16-40(17-19-42)21-27(44)41-14-12-36-13-15-41/h4-11,20,28-29,36H,3,12-19,21H2,1-2H3/t28-,29+/m0/s1
InChIKeyHWXVLKGUSPGSGJ-URLMMPGGSA-N
XLogP4.62
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.69
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone with MolForge

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Related Compounds

2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 68579442
2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24775243
[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylpyrimidin-5-yl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 68579472
4-[2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetyl]piperazin-2-one
CID 59792702
[4,5-bis(4-chlorophenyl)-2-[4-(dimethylamino)-2-ethoxyphenyl]-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
CID 22721070
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-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 68579270
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
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
5-[(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-2-fluoro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 68871136
[2-(4-chloro-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 22720972
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone (CID 147862216) is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone is CCOc1nc(SC)ncc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCNCC2)CC1.
What is the InChIKey of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is HWXVLKGUSPGSGJ-URLMMPGGSA-N. The full InChI is InChI=1S/C33H38Cl2N8O3S/c1-3-46-31-26(20-37-32(39-31)47-2)30-38-28(22-4-8-24(34)9-5-22)29(23-6-10-25(35)11-7-23)43(30)33(45)42-18-16-40(17-19-42)21-27(44)41-14-12-36-13-15-41/h4-11,20,28-29,36H,3,12-19,21H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone?
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 697.69 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 147862216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).