1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea

C18H29N5O2 — CID 94805776

IUPAC1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)Cc1cc(NC(=O)N[C@H](Cn2ccnc2)C(C)(C)C)on1
InChIInChI=1S/C18H29N5O2/c1-17(2,3)10-13-9-15(25-22-13)21-16(24)20-14(18(4,5)6)11-23-8-7-19-12-23/h7-9,12,14H,10-11H2,1-6H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyNKRBFSONJOTLJE-CQSZACIVSA-N
MW347.46 g/mol
LogP3.70
Rot. Bonds5

About 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea

1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea (PubChem CID 94805776) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
PubChem CID94805776
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)Cc1cc(NC(=O)N[C@H](Cn2ccnc2)C(C)(C)C)on1
InChIInChI=1S/C18H29N5O2/c1-17(2,3)10-13-9-15(25-22-13)21-16(24)20-14(18(4,5)6)11-23-8-7-19-12-23/h7-9,12,14H,10-11H2,1-6H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyNKRBFSONJOTLJE-CQSZACIVSA-N
XLogP3.70
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea (CID 94805776) is 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea is CC(C)(C)Cc1cc(NC(=O)N[C@H](Cn2ccnc2)C(C)(C)C)on1.
What is the InChIKey of 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea?
The InChIKey is NKRBFSONJOTLJE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-17(2,3)10-13-9-15(25-22-13)21-16(24)20-14(18(4,5)6)11-23-8-7-19-12-23/h7-9,12,14H,10-11H2,1-6H3,(H2,20,21,24)/t14-/m1/s1.
What are the key properties of 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea?
1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea has a molecular weight of 347.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 94805776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).