N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide

C23H34FN5OS — CID 59542744

IUPACN-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide
SMILESCN(C)CCN1CCN(c2nc(CN(C(=O)C(C)(C)C)c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C23H34FN5OS/c1-23(2,3)21(30)29(20-8-6-18(24)7-9-20)16-19-17-31-22(25-19)28-14-12-27(13-15-28)11-10-26(4)5/h6-9,17H,10-16H2,1-5H3
InChIKeyFAAFFIAMDGMLDT-UHFFFAOYSA-N
MW447.62 g/mol
LogP3.55
Rot. Bonds7

About N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide

N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide (PubChem CID 59542744) has the molecular formula C23H34FN5OS and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide
PubChem CID59542744
Molecular FormulaC23H34FN5OS
Molecular Weight447.62 g/mol
Exact Mass447.25
IUPAC NameN-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide
SMILESCN(C)CCN1CCN(c2nc(CN(C(=O)C(C)(C)C)c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C23H34FN5OS/c1-23(2,3)21(30)29(20-8-6-18(24)7-9-20)16-19-17-31-22(25-19)28-14-12-27(13-15-28)11-10-26(4)5/h6-9,17H,10-16H2,1-5H3
InChIKeyFAAFFIAMDGMLDT-UHFFFAOYSA-N
XLogP3.55
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide?
The IUPAC name of N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide (CID 59542744) is N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide is CN(C)CCN1CCN(c2nc(CN(C(=O)C(C)(C)C)c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide?
The InChIKey is FAAFFIAMDGMLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5OS/c1-23(2,3)21(30)29(20-8-6-18(24)7-9-20)16-19-17-31-22(25-19)28-14-12-27(13-15-28)11-10-26(4)5/h6-9,17H,10-16H2,1-5H3.
What are the key properties of N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide?
N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide has a molecular weight of 447.62 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 59542744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).