N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C21H28FN5O2S — CID 86875840

IUPACN'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCN1CCN(c2ccc(F)cc2C(C)NC(=O)CCC(=O)Nc2nccs2)CC1
InChIInChI=1S/C21H28FN5O2S/c1-3-26-9-11-27(12-10-26)18-5-4-16(22)14-17(18)15(2)24-19(28)6-7-20(29)25-21-23-8-13-30-21/h4-5,8,13-15H,3,6-7,9-12H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeySERGLSCIVNEJSE-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.02
Rot. Bonds8

About N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 86875840) has the molecular formula C21H28FN5O2S and a molecular weight of 433.55 g/mol. Its IUPAC name is N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID86875840
Molecular FormulaC21H28FN5O2S
Molecular Weight433.55 g/mol
Exact Mass433.19
IUPAC NameN'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCN1CCN(c2ccc(F)cc2C(C)NC(=O)CCC(=O)Nc2nccs2)CC1
InChIInChI=1S/C21H28FN5O2S/c1-3-26-9-11-27(12-10-26)18-5-4-16(22)14-17(18)15(2)24-19(28)6-7-20(29)25-21-23-8-13-30-21/h4-5,8,13-15H,3,6-7,9-12H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeySERGLSCIVNEJSE-UHFFFAOYSA-N
XLogP3.02
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea
CID 52516092
(2R)-2-amino-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]propanamide
CID 119902822
N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-imidazol-1-ylpropanamide
CID 95302428
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide
CID 119902788
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 97088185
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-2-carboxamide
CID 94816152
4,4,4-trifluoro-N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]butanamide
CID 97218256
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 119122933
5-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86890436
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 51105766
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 96563094
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 86875840) is N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCN1CCN(c2ccc(F)cc2C(C)NC(=O)CCC(=O)Nc2nccs2)CC1.
What is the InChIKey of N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is SERGLSCIVNEJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2S/c1-3-26-9-11-27(12-10-26)18-5-4-16(22)14-17(18)15(2)24-19(28)6-7-20(29)25-21-23-8-13-30-21/h4-5,8,13-15H,3,6-7,9-12H2,1-2H3,(H,24,28)(H,23,25,29).
What are the key properties of N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 433.55 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 86875840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).