1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea

C22H23FN4O2S — CID 140778607

IUPAC1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
SMILESCN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NC(=O)Nc1nc2cc(F)ccc2s1
InChIInChI=1S/C22H23FN4O2S/c1-22-7-8-27(2)17(9-12-3-5-14(28)11-15(12)22)19(22)25-20(29)26-21-24-16-10-13(23)4-6-18(16)30-21/h3-6,10-11,17,19,28H,7-9H2,1-2H3,(H2,24,25,26,29)/t17-,19-,22?/m1/s1
InChIKeyCJEXIBRABHTSDC-ZSQVXAAVSA-N
MW426.52 g/mol
LogP3.85
Rot. Bonds2

About 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea

1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea (PubChem CID 140778607) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea.

Molecular Properties

Compound Name1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
PubChem CID140778607
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
SMILESCN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NC(=O)Nc1nc2cc(F)ccc2s1
InChIInChI=1S/C22H23FN4O2S/c1-22-7-8-27(2)17(9-12-3-5-14(28)11-15(12)22)19(22)25-20(29)26-21-24-16-10-13(23)4-6-18(16)30-21/h3-6,10-11,17,19,28H,7-9H2,1-2H3,(H2,24,25,26,29)/t17-,19-,22?/m1/s1
InChIKeyCJEXIBRABHTSDC-ZSQVXAAVSA-N
XLogP3.85
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea with MolForge

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Related Compounds

1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
CID 126690872
(1S,13S)-13-ethyl-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90679076
(1S,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 114138547
(1R,9R,13R)-1,10-dimethyl-13-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507292
(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507247
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyloxetane-3-carboxamide
CID 146022316
4-fluoro-N-(6-hydroxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 75154398
N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 140641115
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenol
CID 136750939
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102054

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea?
The IUPAC name of 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea (CID 140778607) is 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea.
What is the SMILES notation for 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea?
The canonical SMILES for 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea is CN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NC(=O)Nc1nc2cc(F)ccc2s1.
What is the InChIKey of 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea?
The InChIKey is CJEXIBRABHTSDC-ZSQVXAAVSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-22-7-8-27(2)17(9-12-3-5-14(28)11-15(12)22)19(22)25-20(29)26-21-24-16-10-13(23)4-6-18(16)30-21/h3-6,10-11,17,19,28H,7-9H2,1-2H3,(H2,24,25,26,29)/t17-,19-,22?/m1/s1.
What are the key properties of 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea?
1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea has a molecular weight of 426.52 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1,3-benzothiazol-2-yl)-3-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea is sourced from PubChem (CID 140778607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).