[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone

C28H34FN5OS — CID 44570568

IUPAC[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2cnc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)s2)C[C@H](C)N1
InChIInChI=1S/C28H34FN5OS/c1-19-16-33(17-20(2)31-19)18-24-15-30-27(36-24)25-5-3-4-6-26(25)28(35)34-13-11-23(12-14-34)32-22-9-7-21(29)8-10-22/h3-10,15,19-20,23,31-32H,11-14,16-18H2,1-2H3/t19-,20+
InChIKeyDJJRIEUTPKRVNX-BGYRXZFFSA-N
MW507.68 g/mol
LogP4.85
Rot. Bonds6

About [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone

[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone (PubChem CID 44570568) has the molecular formula C28H34FN5OS and a molecular weight of 507.68 g/mol. Its IUPAC name is [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
PubChem CID44570568
Molecular FormulaC28H34FN5OS
Molecular Weight507.68 g/mol
Exact Mass507.25
IUPAC Name[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2cnc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)s2)C[C@H](C)N1
InChIInChI=1S/C28H34FN5OS/c1-19-16-33(17-20(2)31-19)18-24-15-30-27(36-24)25-5-3-4-6-26(25)28(35)34-13-11-23(12-14-34)32-22-9-7-21(29)8-10-22/h3-10,15,19-20,23,31-32H,11-14,16-18H2,1-2H3/t19-,20+
InChIKeyDJJRIEUTPKRVNX-BGYRXZFFSA-N
XLogP4.85
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone 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 [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone?
The IUPAC name of [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone (CID 44570568) is [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone?
The canonical SMILES for [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone is C[C@@H]1CN(Cc2cnc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)s2)C[C@H](C)N1.
What is the InChIKey of [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone?
The InChIKey is DJJRIEUTPKRVNX-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H34FN5OS/c1-19-16-33(17-20(2)31-19)18-24-15-30-27(36-24)25-5-3-4-6-26(25)28(35)34-13-11-23(12-14-34)32-22-9-7-21(29)8-10-22/h3-10,15,19-20,23,31-32H,11-14,16-18H2,1-2H3/t19-,20+.
What are the key properties of [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone?
[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone has a molecular weight of 507.68 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 44570568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).