1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea

C17H21N3O3 — CID 126820715

IUPAC1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea
SMILESC#CCC(CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C17H21N3O3/c1-5-6-12(10-21)19-16(22)18-11-7-8-14-13(9-11)20-15(23-14)17(2,3)4/h1,7-9,12,21H,6,10H2,2-4H3,(H2,18,19,22)
InChIKeyIZWILDFQLAPMHH-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.63
Rot. Bonds4

About 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea

1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea (PubChem CID 126820715) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea
PubChem CID126820715
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea
SMILESC#CCC(CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C17H21N3O3/c1-5-6-12(10-21)19-16(22)18-11-7-8-14-13(9-11)20-15(23-14)17(2,3)4/h1,7-9,12,21H,6,10H2,2-4H3,(H2,18,19,22)
InChIKeyIZWILDFQLAPMHH-UHFFFAOYSA-N
XLogP2.63
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 71883809
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 97020241
4-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)pentanamide
CID 120560417
2-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methoxypropanamide
CID 120985693
1-(5-hydroxypentan-2-yl)-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 75494987
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
CID 126821455
3-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-phenylpropanamide;hydrochloride
CID 119949951
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-hydroxy-3-(hydroxymethyl)azetidine-1-carboxamide
CID 126839938
N-(2-tert-butyl-1,3-benzoxazol-5-yl)pyridine-2-carboxamide
CID 46416181
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-[(3-methoxyphenyl)methyl]urea
CID 38234162

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea?
The IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea (CID 126820715) is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea is C#CCC(CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1.
What is the InChIKey of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea?
The InChIKey is IZWILDFQLAPMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-6-12(10-21)19-16(22)18-11-7-8-14-13(9-11)20-15(23-14)17(2,3)4/h1,7-9,12,21H,6,10H2,2-4H3,(H2,18,19,22).
What are the key properties of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea?
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea has a molecular weight of 315.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea is sourced from PubChem (CID 126820715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).