N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide

C21H21N3O2S — CID 55497406

IUPACN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(Sc3nccn3C)cc2)cc1
InChIInChI=1S/C21H21N3O2S/c1-15-3-5-16(6-4-15)19(25)11-12-20(26)23-17-7-9-18(10-8-17)27-21-22-13-14-24(21)2/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)
InChIKeyOOCVOCRUJBMHTG-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.48
Rot. Bonds7

About N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 55497406) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID55497406
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(Sc3nccn3C)cc2)cc1
InChIInChI=1S/C21H21N3O2S/c1-15-3-5-16(6-4-15)19(25)11-12-20(26)23-17-7-9-18(10-8-17)27-21-22-13-14-24(21)2/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)
InChIKeyOOCVOCRUJBMHTG-UHFFFAOYSA-N
XLogP4.48
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]butanamide
CID 47138421
2-(cyclopropylmethylamino)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]acetamide
CID 119699001
2-amino-2-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276286
2-(2-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]acetamide
CID 51297425
4-amino-3-methoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]butanamide;hydrochloride
CID 120587660
2-iodo-N-[2-[4-(1-methylimidazol-2-yl)sulfanylanilino]-2-oxoethyl]benzamide
CID 55519361
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide
CID 56567481
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(trifluoromethoxy)benzamide
CID 55490455
N-(4-ethylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 2443081
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-3-(4-methylphenyl)propanamide
CID 24555609
N'-(2,5-dimethylpyrazol-3-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxamide
CID 100723086

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 55497406) is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2ccc(Sc3nccn3C)cc2)cc1.
What is the InChIKey of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is OOCVOCRUJBMHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15-3-5-16(6-4-15)19(25)11-12-20(26)23-17-7-9-18(10-8-17)27-21-22-13-14-24(21)2/h3-10,13-14H,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 379.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 55497406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).