1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea

C16H23N3O3S — CID 111976782

IUPAC1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
SMILESCc1noc(C)c1CCCNC(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C16H23N3O3S/c1-11-14(12(2)22-19-11)5-4-7-17-15(20)18-10-16(3,21)13-6-8-23-9-13/h6,8-9,21H,4-5,7,10H2,1-3H3,(H2,17,18,20)
InChIKeyZXEKSRFJJRRERS-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.49
Rot. Bonds7

About 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea

1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea (PubChem CID 111976782) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
PubChem CID111976782
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
SMILESCc1noc(C)c1CCCNC(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C16H23N3O3S/c1-11-14(12(2)22-19-11)5-4-7-17-15(20)18-10-16(3,21)13-6-8-23-9-13/h6,8-9,21H,4-5,7,10H2,1-3H3,(H2,17,18,20)
InChIKeyZXEKSRFJJRRERS-UHFFFAOYSA-N
XLogP2.49
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea
CID 111450359
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea
CID 97030505
N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 97065958
1-[2-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111450574
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]urea
CID 111455536
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 136846775
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylcyclopropyl)urea
CID 111450609
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111976785
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]acetamide
CID 124877781
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-phenylurea
CID 111450187
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3,3-dimethylbutanamide
CID 111452236

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea (CID 111976782) is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea is Cc1noc(C)c1CCCNC(=O)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The InChIKey is ZXEKSRFJJRRERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11-14(12(2)22-19-11)5-4-7-17-15(20)18-10-16(3,21)13-6-8-23-9-13/h6,8-9,21H,4-5,7,10H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea has a molecular weight of 337.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea is sourced from PubChem (CID 111976782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).