1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

C18H21N3O2S — CID 166310941

IUPAC1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NCC34CC(C3)C(C)O4)c2)cs1
InChIInChI=1S/C18H21N3O2S/c1-11-14-7-18(8-14,23-11)10-19-17(22)21-15-5-3-4-13(6-15)16-9-24-12(2)20-16/h3-6,9,11,14H,7-8,10H2,1-2H3,(H2,19,21,22)
InChIKeyZCSICMOFIHAXRD-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.81
Rot. Bonds4

About 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea (PubChem CID 166310941) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
PubChem CID166310941
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NCC34CC(C3)C(C)O4)c2)cs1
InChIInChI=1S/C18H21N3O2S/c1-11-14-7-18(8-14,23-11)10-19-17(22)21-15-5-3-4-13(6-15)16-9-24-12(2)20-16/h3-6,9,11,14H,7-8,10H2,1-2H3,(H2,19,21,22)
InChIKeyZCSICMOFIHAXRD-UHFFFAOYSA-N
XLogP3.81
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea (CID 166310941) is 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea is Cc1nc(-c2cccc(NC(=O)NCC34CC(C3)C(C)O4)c2)cs1.
What is the InChIKey of 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea?
The InChIKey is ZCSICMOFIHAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-14-7-18(8-14,23-11)10-19-17(22)21-15-5-3-4-13(6-15)16-9-24-12(2)20-16/h3-6,9,11,14H,7-8,10H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea?
1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea has a molecular weight of 343.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea is sourced from PubChem (CID 166310941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).