4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole

C23H22FN3O2S — CID 45189696

IUPAC4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1cc(-c2nc(CN3CCCC3c3nc4ccccc4s3)c(C)o2)ccc1F
InChIInChI=1S/C23H22FN3O2S/c1-14-18(25-22(29-14)15-9-10-16(24)20(12-15)28-2)13-27-11-5-7-19(27)23-26-17-6-3-4-8-21(17)30-23/h3-4,6,8-10,12,19H,5,7,11,13H2,1-2H3
InChIKeyVSDFZYUANLNIRB-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.74
Rot. Bonds5

About 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole

4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole (PubChem CID 45189696) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
PubChem CID45189696
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1cc(-c2nc(CN3CCCC3c3nc4ccccc4s3)c(C)o2)ccc1F
InChIInChI=1S/C23H22FN3O2S/c1-14-18(25-22(29-14)15-9-10-16(24)20(12-15)28-2)13-27-11-5-7-19(27)23-26-17-6-3-4-8-21(17)30-23/h3-4,6,8-10,12,19H,5,7,11,13H2,1-2H3
InChIKeyVSDFZYUANLNIRB-UHFFFAOYSA-N
XLogP5.74
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole 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

2-(N-(benzo[d]thiazol-2-ylmethyl)-2-(3-methoxyphenyl)-4-methyloxazole-5-carboxamido)acetic acid
CID 24762414
2-(2-fluorobenzyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24790230
3-(1-benzofuran-2-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 72060238
2-[4-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole
CID 122196369
6-(4-Fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
CID 151541213
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbenzamide
CID 16314357
2-(4-methoxybenzyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24816935
4-{[2-(3-Methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazole
CID 16188555
(R)-1-(2-Methyl-benzothiazol-5-yloxy)-3-{4-[2-(4-trifluoromethyl-phenyl)-oxazol-4-ylmethyl]-piperazin-1-yl}-propan-2-ol
CID 10437080
US9896452, Example 80
CID 89748229
2-[[2-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16293657
N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine
CID 45211159

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole (CID 45189696) is 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole is COc1cc(-c2nc(CN3CCCC3c3nc4ccccc4s3)c(C)o2)ccc1F.
What is the InChIKey of 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole?
The InChIKey is VSDFZYUANLNIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-14-18(25-22(29-14)15-9-10-16(24)20(12-15)28-2)13-27-11-5-7-19(27)23-26-17-6-3-4-8-21(17)30-23/h3-4,6,8-10,12,19H,5,7,11,13H2,1-2H3.
What are the key properties of 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole?
4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole has a molecular weight of 423.51 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 45189696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).