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

C21H16FN3O2S — CID 97446672

IUPAC[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1)N1CCCC1
InChIInChI=1S/C21H16FN3O2S/c22-15-6-3-13(4-7-15)14-5-8-16-17(11-14)27-24-19(16)20-23-12-18(28-20)21(26)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10H2
InChIKeyYMHSVUNQHLKDID-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.99
Rot. Bonds3

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

[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97446672) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID97446672
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1)N1CCCC1
InChIInChI=1S/C21H16FN3O2S/c22-15-6-3-13(4-7-15)14-5-8-16-17(11-14)27-24-19(16)20-23-12-18(28-20)21(26)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10H2
InChIKeyYMHSVUNQHLKDID-UHFFFAOYSA-N
XLogP4.99
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97407388
N-[2-(dimethylamino)-2-oxoethyl]-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97407390
Pyrrolidin-1-yl-[2-(6-pyrrolidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone
CID 97446559
N-ethyl-N-methyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446643
N-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97526354
[4-(Dimethylamino)piperidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
CID 97446669
US20240216357, Example 204
CID 171743716
US20240216357, Example 208
CID 171744053
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25117510
6-Fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole
CID 140985232
N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
CID 97446659
[2-(1,3-Benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 55638181

Frequently Asked Questions

What is the IUPAC name of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone (CID 97446672) is [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1)N1CCCC1.
What is the InChIKey of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is YMHSVUNQHLKDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-15-6-3-13(4-7-15)14-5-8-16-17(11-14)27-24-19(16)20-23-12-18(28-20)21(26)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10H2.
What are the key properties of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone?
[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 393.44 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97446672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).