N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide

C20H20FN3O2S — CID 46289542

IUPACN-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2ccc(CCC(=O)Nc3cccc(F)c3)cc2s1
InChIInChI=1S/C20H20FN3O2S/c1-12(2)19(26)24-20-23-16-8-6-13(10-17(16)27-20)7-9-18(25)22-15-5-3-4-14(21)11-15/h3-6,8,10-12H,7,9H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyVUCQKFPFPPLISE-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.60
Rot. Bonds6

About N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide

N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide (PubChem CID 46289542) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
PubChem CID46289542
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC NameN-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2ccc(CCC(=O)Nc3cccc(F)c3)cc2s1
InChIInChI=1S/C20H20FN3O2S/c1-12(2)19(26)24-20-23-16-8-6-13(10-17(16)27-20)7-9-18(25)22-15-5-3-4-14(21)11-15/h3-6,8,10-12H,7,9H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyVUCQKFPFPPLISE-UHFFFAOYSA-N
XLogP4.60
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289562
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 55769442
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289861
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2549979
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92719568
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea
CID 4525019
N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289588

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide (CID 46289542) is N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2ccc(CCC(=O)Nc3cccc(F)c3)cc2s1.
What is the InChIKey of N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The InChIKey is VUCQKFPFPPLISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-12(2)19(26)24-20-23-16-8-6-13(10-17(16)27-20)7-9-18(25)22-15-5-3-4-14(21)11-15/h3-6,8,10-12H,7,9H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide has a molecular weight of 385.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 46289542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).