2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide

C20H28FN5OS — CID 51617843

IUPAC2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
SMILESCC[C@@H](CN1CCN(C)CC1)NC(=O)Cc1csc(Nc2ccccc2F)n1
InChIInChI=1S/C20H28FN5OS/c1-3-15(13-26-10-8-25(2)9-11-26)22-19(27)12-16-14-28-20(23-16)24-18-7-5-4-6-17(18)21/h4-7,14-15H,3,8-13H2,1-2H3,(H,22,27)(H,23,24)/t15-/m0/s1
InChIKeyLYTYKTFMUCWBTJ-HNNXBMFYSA-N
MW405.54 g/mol
LogP2.71
Rot. Bonds8

About 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide

2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide (PubChem CID 51617843) has the molecular formula C20H28FN5OS and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
PubChem CID51617843
Molecular FormulaC20H28FN5OS
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC Name2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
SMILESCC[C@@H](CN1CCN(C)CC1)NC(=O)Cc1csc(Nc2ccccc2F)n1
InChIInChI=1S/C20H28FN5OS/c1-3-15(13-26-10-8-25(2)9-11-26)22-19(27)12-16-14-28-20(23-16)24-18-7-5-4-6-17(18)21/h4-7,14-15H,3,8-13H2,1-2H3,(H,22,27)(H,23,24)/t15-/m0/s1
InChIKeyLYTYKTFMUCWBTJ-HNNXBMFYSA-N
XLogP2.71
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 112724634
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671705
N-(1-piperidin-1-ylbutan-2-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 16674001
ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574749
N-(1-hydroxybutan-2-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 43418004
N-pentan-3-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 17434682
methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574470
2-(2-methoxy-5-methylphenyl)-N-[(2R)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
CID 51589916
2-[2-(2,3,5-trifluoroanilino)-1,3-thiazol-4-yl]acetic acid
CID 80576751
2-(2-amino-1,3-thiazol-4-yl)-N-pentan-3-ylacetamide
CID 62797095
methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247
2-(2-fluoroanilino)-N-pentan-3-ylacetamide
CID 60671369

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide?
The IUPAC name of 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide (CID 51617843) is 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide.
What is the SMILES notation for 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide?
The canonical SMILES for 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide is CC[C@@H](CN1CCN(C)CC1)NC(=O)Cc1csc(Nc2ccccc2F)n1.
What is the InChIKey of 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide?
The InChIKey is LYTYKTFMUCWBTJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28FN5OS/c1-3-15(13-26-10-8-25(2)9-11-26)22-19(27)12-16-14-28-20(23-16)24-18-7-5-4-6-17(18)21/h4-7,14-15H,3,8-13H2,1-2H3,(H,22,27)(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide?
2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide has a molecular weight of 405.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide is sourced from PubChem (CID 51617843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).