1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea

C16H21N3O4 — CID 126821455

IUPAC1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
SMILESCC(C)(C)c1nc2cc(NC(=O)NCC3COCO3)ccc2o1
InChIInChI=1S/C16H21N3O4/c1-16(2,3)14-19-12-6-10(4-5-13(12)23-14)18-15(20)17-7-11-8-21-9-22-11/h4-6,11H,7-9H2,1-3H3,(H2,17,18,20)
InChIKeyOBEVWFIYGMUREF-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.62
Rot. Bonds3

About 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea

1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea (PubChem CID 126821455) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
PubChem CID126821455
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
SMILESCC(C)(C)c1nc2cc(NC(=O)NCC3COCO3)ccc2o1
InChIInChI=1S/C16H21N3O4/c1-16(2,3)14-19-12-6-10(4-5-13(12)23-14)18-15(20)17-7-11-8-21-9-22-11/h4-6,11H,7-9H2,1-3H3,(H2,17,18,20)
InChIKeyOBEVWFIYGMUREF-UHFFFAOYSA-N
XLogP2.62
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 38234162
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-hydroxy-3-(hydroxymethyl)azetidine-1-carboxamide
CID 126839938
1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 125157213
4-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)pentanamide
CID 120560417
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea
CID 60551011
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea
CID 126820715
2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid
CID 122078541
2-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methoxypropanamide
CID 120985693
N-(2-tert-butyl-1,3-benzoxazol-5-yl)pyridine-2-carboxamide
CID 46416181
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 97020241
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 71883809

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea?
The IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea (CID 126821455) is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea is CC(C)(C)c1nc2cc(NC(=O)NCC3COCO3)ccc2o1.
What is the InChIKey of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea?
The InChIKey is OBEVWFIYGMUREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,3)14-19-12-6-10(4-5-13(12)23-14)18-15(20)17-7-11-8-21-9-22-11/h4-6,11H,7-9H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea?
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea has a molecular weight of 319.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea is sourced from PubChem (CID 126821455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).