N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide

C20H18N4O4S — CID 7184740

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
SMILESO=C(NCCSc1ncc(-c2ccccc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N4O4S/c25-18(19(26)23-14-6-7-16-17(10-14)28-12-27-16)21-8-9-29-20-22-11-15(24-20)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,25)(H,22,24)(H,23,26)
InChIKeyULCJBZQJIJRLEQ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.65
Rot. Bonds6

About N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide (PubChem CID 7184740) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
PubChem CID7184740
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
SMILESO=C(NCCSc1ncc(-c2ccccc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N4O4S/c25-18(19(26)23-14-6-7-16-17(10-14)28-12-27-16)21-8-9-29-20-22-11-15(24-20)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,25)(H,22,24)(H,23,26)
InChIKeyULCJBZQJIJRLEQ-UHFFFAOYSA-N
XLogP2.65
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-methylphenyl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
CID 18575519
1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 86867482
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 27736341
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxypentyl)oxamide
CID 3156756
N-(3,4-dimethylphenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 856403
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
CID 135329823
N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
CID 90523588
5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one
CID 47163722
N'-(1,3-benzodioxol-5-yl)-N-[3-(furan-2-yl)-3-hydroxypropyl]oxamide
CID 90523924
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-carboxamide
CID 18575464
N-(4-acetamidophenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 16809577
N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide (CID 7184740) is N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide is O=C(NCCSc1ncc(-c2ccccc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide?
The InChIKey is ULCJBZQJIJRLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-18(19(26)23-14-6-7-16-17(10-14)28-12-27-16)21-8-9-29-20-22-11-15(24-20)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide has a molecular weight of 410.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide is sourced from PubChem (CID 7184740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).