[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C22H25N3O4S2 — CID 4123698

IUPAC[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1cccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C22H25N3O4S2/c1-17-3-2-4-18(15-17)16-30-22-23-9-10-25(22)21(26)19-5-7-20(8-6-19)31(27,28)24-11-13-29-14-12-24/h2-8,15H,9-14,16H2,1H3
InChIKeyOQFIPCDKAABSSB-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.76
Rot. Bonds5

About [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 4123698) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID4123698
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1cccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C22H25N3O4S2/c1-17-3-2-4-18(15-17)16-30-22-23-9-10-25(22)21(26)19-5-7-20(8-6-19)31(27,28)24-11-13-29-14-12-24/h2-8,15H,9-14,16H2,1H3
InChIKeyOQFIPCDKAABSSB-UHFFFAOYSA-N
XLogP2.76
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

furan-2-yl-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5061509
(3,4-dimethoxyphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5075756
4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 4600196
4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7458388
4-[4-[(3-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9332672
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-(3-methylphenyl)ethanone
CID 3412003
[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
CID 3393404
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 55578358
(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 20996302
[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 4199244
2-[(3-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole
CID 2148578
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 4123698) is [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is Cc1cccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is OQFIPCDKAABSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-17-3-2-4-18(15-17)16-30-22-23-9-10-25(22)21(26)19-5-7-20(8-6-19)31(27,28)24-11-13-29-14-12-24/h2-8,15H,9-14,16H2,1H3.
What are the key properties of [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 459.59 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 4123698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).