2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide

C19H24Cl2N4O3S — CID 41342277

IUPAC2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H24Cl2N4O3S/c1-12(2)5-6-22-17(27)9-25-14(10-26)8-23-19(25)29-11-18(28)24-13-3-4-15(20)16(21)7-13/h3-4,7-8,12,26H,5-6,9-11H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyDZWRMRLHIPSLRN-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.58
Rot. Bonds10

About 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide

2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide (PubChem CID 41342277) has the molecular formula C19H24Cl2N4O3S and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide
PubChem CID41342277
Molecular FormulaC19H24Cl2N4O3S
Molecular Weight459.40 g/mol
Exact Mass458.09
IUPAC Name2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H24Cl2N4O3S/c1-12(2)5-6-22-17(27)9-25-14(10-26)8-23-19(25)29-11-18(28)24-13-3-4-15(20)16(21)7-13/h3-4,7-8,12,26H,5-6,9-11H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyDZWRMRLHIPSLRN-UHFFFAOYSA-N
XLogP3.58
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41342035
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 41342419
N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27536576
N-(3,4-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 18589637
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971
2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-ethylacetamide
CID 41341950
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571069
2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 18570969
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571164
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27558412
N-[(4-chlorophenyl)methyl]-2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27476139
N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27542659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide (CID 41342277) is 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is DZWRMRLHIPSLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O3S/c1-12(2)5-6-22-17(27)9-25-14(10-26)8-23-19(25)29-11-18(28)24-13-3-4-15(20)16(21)7-13/h3-4,7-8,12,26H,5-6,9-11H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide?
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 459.40 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 41342277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).