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

C16H23N3O2S — CID 97030505

IUPAC1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea
SMILESCc1noc(C)c1CCCNC(=O)NC[C@@H](C)c1ccsc1
InChIInChI=1S/C16H23N3O2S/c1-11(14-6-8-22-10-14)9-18-16(20)17-7-4-5-15-12(2)19-21-13(15)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,17,18,20)/t11-/m1/s1
InChIKeyMJZHYXBGHPVHLA-LLVKDONJSA-N
MW321.45 g/mol
LogP3.39
Rot. Bonds7

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

1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea (PubChem CID 97030505) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea
PubChem CID97030505
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea
SMILESCc1noc(C)c1CCCNC(=O)NC[C@@H](C)c1ccsc1
InChIInChI=1S/C16H23N3O2S/c1-11(14-6-8-22-10-14)9-18-16(20)17-7-4-5-15-12(2)19-21-13(15)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,17,18,20)/t11-/m1/s1
InChIKeyMJZHYXBGHPVHLA-LLVKDONJSA-N
XLogP3.39
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111976782
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 103686148
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111976854
(2R)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-phenylpropan-1-amine
CID 129433141
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111108369
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-1-thiophen-3-ylethanol
CID 103685342
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111976785
1-[(1-hydroxycyclopentyl)methyl]-3-(2-thiophen-3-ylpropyl)urea
CID 111509669
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 111441048
1-(6-chloro-2-methyl-3-pyridinyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea
CID 118761432
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 111976858
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropan-1-amine
CID 23006357

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea (CID 97030505) is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea is Cc1noc(C)c1CCCNC(=O)NC[C@@H](C)c1ccsc1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea?
The InChIKey is MJZHYXBGHPVHLA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11(14-6-8-22-10-14)9-18-16(20)17-7-4-5-15-12(2)19-21-13(15)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,17,18,20)/t11-/m1/s1.
What are the key properties of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea?
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea has a molecular weight of 321.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2S)-2-thiophen-3-ylpropyl]urea is sourced from PubChem (CID 97030505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).