3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide

C26H26FN3O4S — CID 58065532

IUPAC3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C26H26FN3O4S/c1-16(15-32-4)33-19-11-18(22-6-7-23(29-22)25-28-9-10-35-25)12-20(14-19)34-24-8-5-17(13-21(24)27)26(31)30(2)3/h5-14,16,29H,15H2,1-4H3/t16-/m0/s1
InChIKeyGTJXURUSJWJGCF-INIZCTEOSA-N
MW495.58 g/mol
LogP5.85
Rot. Bonds9

About 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide

3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide (PubChem CID 58065532) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide
PubChem CID58065532
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C26H26FN3O4S/c1-16(15-32-4)33-19-11-18(22-6-7-23(29-22)25-28-9-10-35-25)12-20(14-19)34-24-8-5-17(13-21(24)27)26(31)30(2)3/h5-14,16,29H,15H2,1-4H3/t16-/m0/s1
InChIKeyGTJXURUSJWJGCF-INIZCTEOSA-N
XLogP5.85
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide (CID 58065532) is 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide?
The InChIKey is GTJXURUSJWJGCF-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-16(15-32-4)33-19-11-18(22-6-7-23(29-22)25-28-9-10-35-25)12-20(14-19)34-24-8-5-17(13-21(24)27)26(31)30(2)3/h5-14,16,29H,15H2,1-4H3/t16-/m0/s1.
What are the key properties of 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide?
3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide has a molecular weight of 495.58 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 58065532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).