N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide

C15H18N4O3S — CID 45492093

IUPACN'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
SMILESCc1[nH]cnc1CSCCNC(=O)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C15H18N4O3S/c1-10-13(18-9-17-10)8-23-7-6-16-14(21)15(22)19-11-2-4-12(20)5-3-11/h2-5,9,20H,6-8H2,1H3,(H,16,21)(H,17,18)(H,19,22)
InChIKeyWVQUPDCXIKZXLB-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.41
Rot. Bonds6

About N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide

N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide (PubChem CID 45492093) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
PubChem CID45492093
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
SMILESCc1[nH]cnc1CSCCNC(=O)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C15H18N4O3S/c1-10-13(18-9-17-10)8-23-7-6-16-14(21)15(22)19-11-2-4-12(20)5-3-11/h2-5,9,20H,6-8H2,1H3,(H,16,21)(H,17,18)(H,19,22)
InChIKeyWVQUPDCXIKZXLB-UHFFFAOYSA-N
XLogP1.41
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid
CID 57083920
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72852334
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 119063605
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
CID 17322119
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea
CID 13499406
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]morpholine-2-carboxamide
CID 56895496
2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88795028
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690
5-cyclopropyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1H-pyrazole-3-carboxamide
CID 119065218

Frequently Asked Questions

What is the IUPAC name of N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide?
The IUPAC name of N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide (CID 45492093) is N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide.
What is the SMILES notation for N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide?
The canonical SMILES for N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide is Cc1[nH]cnc1CSCCNC(=O)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide?
The InChIKey is WVQUPDCXIKZXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-10-13(18-9-17-10)8-23-7-6-16-14(21)15(22)19-11-2-4-12(20)5-3-11/h2-5,9,20H,6-8H2,1H3,(H,16,21)(H,17,18)(H,19,22).
What are the key properties of N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide?
N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide has a molecular weight of 334.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide is sourced from PubChem (CID 45492093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).