1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea

C20H24FN3O2S — CID 124859172

IUPAC1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(Cc2cnc(NC(=O)N[C@@H]3[C@@H]4CCO[C@H]4C3(C)C)s2)cc1F
InChIInChI=1S/C20H24FN3O2S/c1-11-4-5-12(9-15(11)21)8-13-10-22-19(27-13)24-18(25)23-16-14-6-7-26-17(14)20(16,2)3/h4-5,9-10,14,16-17H,6-8H2,1-3H3,(H2,22,23,24,25)/t14-,16+,17+/m0/s1
InChIKeyWMQHHNCUVPJFIV-USXIJHARSA-N
MW389.50 g/mol
LogP4.12
Rot. Bonds4

About 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea

1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 124859172) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID124859172
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(Cc2cnc(NC(=O)N[C@@H]3[C@@H]4CCO[C@H]4C3(C)C)s2)cc1F
InChIInChI=1S/C20H24FN3O2S/c1-11-4-5-12(9-15(11)21)8-13-10-22-19(27-13)24-18(25)23-16-14-6-7-26-17(14)20(16,2)3/h4-5,9-10,14,16-17H,6-8H2,1-3H3,(H2,22,23,24,25)/t14-,16+,17+/m0/s1
InChIKeyWMQHHNCUVPJFIV-USXIJHARSA-N
XLogP4.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea with MolForge

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Related Compounds

N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
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CID 55853362
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(4-methoxyoxan-4-yl)methyl]urea
CID 99819299
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]morpholine-2-carboxamide;hydrochloride
CID 119718786
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 56812814
4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074630
3-cyclopropyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 56531821
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074677
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 119718780
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
CID 112825228
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea (CID 124859172) is 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea is Cc1ccc(Cc2cnc(NC(=O)N[C@@H]3[C@@H]4CCO[C@H]4C3(C)C)s2)cc1F.
What is the InChIKey of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is WMQHHNCUVPJFIV-USXIJHARSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-11-4-5-12(9-15(11)21)8-13-10-22-19(27-13)24-18(25)23-16-14-6-7-26-17(14)20(16,2)3/h4-5,9-10,14,16-17H,6-8H2,1-3H3,(H2,22,23,24,25)/t14-,16+,17+/m0/s1.
What are the key properties of 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 389.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 124859172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).