2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide

C13H16FN3O3S2 — CID 119957674

IUPAC2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
SMILESCc1c(F)ccc2sc(NC(=O)C(N)CCS(C)(=O)=O)nc12
InChIInChI=1S/C13H16FN3O3S2/c1-7-8(14)3-4-10-11(7)16-13(21-10)17-12(18)9(15)5-6-22(2,19)20/h3-4,9H,5-6,15H2,1-2H3,(H,16,17,18)
InChIKeyJIQBAWHOPCDKJK-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.44
Rot. Bonds5

About 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide

2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide (PubChem CID 119957674) has the molecular formula C13H16FN3O3S2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
PubChem CID119957674
Molecular FormulaC13H16FN3O3S2
Molecular Weight345.42 g/mol
Exact Mass345.06
IUPAC Name2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
SMILESCc1c(F)ccc2sc(NC(=O)C(N)CCS(C)(=O)=O)nc12
InChIInChI=1S/C13H16FN3O3S2/c1-7-8(14)3-4-10-11(7)16-13(21-10)17-12(18)9(15)5-6-22(2,19)20/h3-4,9H,5-6,15H2,1-2H3,(H,16,17,18)
InChIKeyJIQBAWHOPCDKJK-UHFFFAOYSA-N
XLogP1.44
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 136549203
2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 43101771
2-amino-4-methylsulfonyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)butanamide
CID 115976448
2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956531
2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
CID 119956534
2-amino-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
CID 119955925
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 103586036
2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956995
2-amino-4-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
CID 119956548
2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 134699243
2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide
CID 43699874

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide (CID 119957674) is 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide is Cc1c(F)ccc2sc(NC(=O)C(N)CCS(C)(=O)=O)nc12.
What is the InChIKey of 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The InChIKey is JIQBAWHOPCDKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S2/c1-7-8(14)3-4-10-11(7)16-13(21-10)17-12(18)9(15)5-6-22(2,19)20/h3-4,9H,5-6,15H2,1-2H3,(H,16,17,18).
What are the key properties of 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide has a molecular weight of 345.42 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 119957674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).