N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C25H23N3O4S — CID 121134376

IUPACN-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCc1ccc(C(O)c2ccccc2)s1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C25H23N3O4S/c29-21-13-17-12-18(11-16-7-4-10-28(21)22(16)17)27-25(32)24(31)26-14-19-8-9-20(33-19)23(30)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,23,30H,4,7,10,13-14H2,(H,26,31)(H,27,32)
InChIKeyVIOHSAZKKUUNNB-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.92
Rot. Bonds5

About N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 121134376) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID121134376
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCc1ccc(C(O)c2ccccc2)s1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C25H23N3O4S/c29-21-13-17-12-18(11-16-7-4-10-28(21)22(16)17)27-25(32)24(31)26-14-19-8-9-20(33-19)23(30)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,23,30H,4,7,10,13-14H2,(H,26,31)(H,27,32)
InChIKeyVIOHSAZKKUUNNB-UHFFFAOYSA-N
XLogP2.92
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 90583757
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 90491028
N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 41192456
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 121134338
N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 7384488
N-(2-morpholin-4-ium-4-ylethyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 7384489
N'-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N-prop-2-enyloxamide
CID 121134301
1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea
CID 121134389
N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 97106397
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 100730454
N-(2-hydroxyethyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823284
N-[(3-methoxyphenyl)methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823292

Frequently Asked Questions

What is the IUPAC name of N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 121134376) is N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is O=C(NCc1ccc(C(O)c2ccccc2)s1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is VIOHSAZKKUUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c29-21-13-17-12-18(11-16-7-4-10-28(21)22(16)17)27-25(32)24(31)26-14-19-8-9-20(33-19)23(30)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,23,30H,4,7,10,13-14H2,(H,26,31)(H,27,32).
What are the key properties of N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 461.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 121134376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).