[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone

C23H21FN4O2S — CID 97446676

IUPAC[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)C1
InChIInChI=1S/C23H21FN4O2S/c1-27(2)17-9-10-28(13-17)23(29)20-12-25-22(31-20)21-18-8-5-15(11-19(18)30-26-21)14-3-6-16(24)7-4-14/h3-8,11-12,17H,9-10,13H2,1-2H3/t17-/m1/s1
InChIKeyHCMUDZJCTCKVET-QGZVFWFLSA-N
MW436.51 g/mol
LogP4.53
Rot. Bonds4

About [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone (PubChem CID 97446676) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
PubChem CID97446676
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)C1
InChIInChI=1S/C23H21FN4O2S/c1-27(2)17-9-10-28(13-17)23(29)20-12-25-22(31-20)21-18-8-5-15(11-19(18)30-26-21)14-3-6-16(24)7-4-14/h3-8,11-12,17H,9-10,13H2,1-2H3/t17-/m1/s1
InChIKeyHCMUDZJCTCKVET-QGZVFWFLSA-N
XLogP4.53
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone (CID 97446676) is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone is CN(C)[C@@H]1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)C1.
What is the InChIKey of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone?
The InChIKey is HCMUDZJCTCKVET-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-27(2)17-9-10-28(13-17)23(29)20-12-25-22(31-20)21-18-8-5-15(11-19(18)30-26-21)14-3-6-16(24)7-4-14/h3-8,11-12,17H,9-10,13H2,1-2H3/t17-/m1/s1.
What are the key properties of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone?
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone has a molecular weight of 436.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 97446676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).