oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate

C24H25N3O4S — CID 69101289

IUPACoxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate
SMILESNN(C(=O)c1ccc(NC(=O)OCC2CCCCO2)cc1)c1cccc(-c2cccs2)c1
InChIInChI=1S/C24H25N3O4S/c25-27(20-6-3-5-18(15-20)22-8-4-14-32-22)23(28)17-9-11-19(12-10-17)26-24(29)31-16-21-7-1-2-13-30-21/h3-6,8-12,14-15,21H,1-2,7,13,16,25H2,(H,26,29)
InChIKeyAIVWGXCVLMRFSQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.05
Rot. Bonds6

About oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate

oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate (PubChem CID 69101289) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameoxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate
PubChem CID69101289
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Nameoxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate
SMILESNN(C(=O)c1ccc(NC(=O)OCC2CCCCO2)cc1)c1cccc(-c2cccs2)c1
InChIInChI=1S/C24H25N3O4S/c25-27(20-6-3-5-18(15-20)22-8-4-14-32-22)23(28)17-9-11-19(12-10-17)26-24(29)31-16-21-7-1-2-13-30-21/h3-6,8-12,14-15,21H,1-2,7,13,16,25H2,(H,26,29)
InChIKeyAIVWGXCVLMRFSQ-UHFFFAOYSA-N
XLogP5.05
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

oxan-2-ylmethyl N-[4-(aminomethyl)phenyl]carbamate
CID 43309341
4-[[cyclobutyloxy(methyl)phosphoryl]methyl]-N-(3-thiophen-2-ylphenyl)benzohydrazide
CID 67317148
N-[[(2R)-oxolan-2-yl]methyl]-3-thiophen-2-ylbenzamide
CID 7316196
molecular hydrogen;oxolan-2-ylmethyl N-phenylcarbamate
CID 143703074
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
oxan-2-ylmethyl 3-aminothiophene-2-carboxylate
CID 61308304
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
oxan-2-ylmethyl 4-thiophen-2-ylbutanoate
CID 78790137
N-[3-(oxan-2-ylmethoxymethyl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55932193
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate
CID 94796306
2-hydroxy-6-(oxolan-2-ylmethoxycarbonylamino)benzoic acid
CID 19000939

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate?
The IUPAC name of oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate (CID 69101289) is oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate is NN(C(=O)c1ccc(NC(=O)OCC2CCCCO2)cc1)c1cccc(-c2cccs2)c1.
What is the InChIKey of oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate?
The InChIKey is AIVWGXCVLMRFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c25-27(20-6-3-5-18(15-20)22-8-4-14-32-22)23(28)17-9-11-19(12-10-17)26-24(29)31-16-21-7-1-2-13-30-21/h3-6,8-12,14-15,21H,1-2,7,13,16,25H2,(H,26,29).
What are the key properties of oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate?
oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate has a molecular weight of 451.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl N-[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 69101289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).