N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide

C19H19ClN4O2S — CID 167200508

IUPACN-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide
SMILESCn1cncc1OCc1ccc(NC(=O)Cc2ccccc2Cl)cc1SN
InChIInChI=1S/C19H19ClN4O2S/c1-24-12-22-10-19(24)26-11-14-6-7-15(9-17(14)27-21)23-18(25)8-13-4-2-3-5-16(13)20/h2-7,9-10,12H,8,11,21H2,1H3,(H,23,25)
InChIKeyFLQSAAYFDICCHG-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.80
Rot. Bonds7

About N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide

N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide (PubChem CID 167200508) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide
PubChem CID167200508
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC NameN-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide
SMILESCn1cncc1OCc1ccc(NC(=O)Cc2ccccc2Cl)cc1SN
InChIInChI=1S/C19H19ClN4O2S/c1-24-12-22-10-19(24)26-11-14-6-7-15(9-17(14)27-21)23-18(25)8-13-4-2-3-5-16(13)20/h2-7,9-10,12H,8,11,21H2,1H3,(H,23,25)
InChIKeyFLQSAAYFDICCHG-UHFFFAOYSA-N
XLogP3.80
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200135
N-(5-aminosulfanylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572240
N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide
CID 156572530
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 167200778
2-(2-chlorophenyl)-N-[4-[(4,5-dichloro-1-methylpyrazol-3-yl)oxymethyl]-3-sulfamoylphenyl]acetamide
CID 164596484
N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200715
N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572350
N-(3-amino-4-methylphenyl)-2-(2-chlorophenyl)acetamide
CID 24694774
N-(5-aminosulfanyl-1-cyanoisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572382
N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572376
N-(3-acetamidophenyl)-2-(2-chlorophenyl)acetamide
CID 7914432
N-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]-2-(2-chlorophenyl)acetamide
CID 148839325

Frequently Asked Questions

What is the IUPAC name of N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide (CID 167200508) is N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide is Cn1cncc1OCc1ccc(NC(=O)Cc2ccccc2Cl)cc1SN.
What is the InChIKey of N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide?
The InChIKey is FLQSAAYFDICCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-24-12-22-10-19(24)26-11-14-6-7-15(9-17(14)27-21)23-18(25)8-13-4-2-3-5-16(13)20/h2-7,9-10,12H,8,11,21H2,1H3,(H,23,25).
What are the key properties of N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide?
N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 402.91 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 167200508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).