[1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid

C17H14F2N4O3S — CID 122640288

IUPAC[1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)O)c1ccc2snnc2c1
InChIInChI=1S/C17H14F2N4O3S/c1-23(12-2-3-15-13(8-12)21-22-27-15)16(24)14(20-17(25)26)6-9-4-10(18)7-11(19)5-9/h2-5,7-8,14,20H,6H2,1H3,(H,25,26)
InChIKeyQKAIWMUNQWADIM-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.81
Rot. Bonds5

About [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid

[1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 122640288) has the molecular formula C17H14F2N4O3S and a molecular weight of 392.39 g/mol. Its IUPAC name is [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID122640288
Molecular FormulaC17H14F2N4O3S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name[1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)O)c1ccc2snnc2c1
InChIInChI=1S/C17H14F2N4O3S/c1-23(12-2-3-15-13(8-12)21-22-27-15)16(24)14(20-17(25)26)6-9-4-10(18)7-11(19)5-9/h2-5,7-8,14,20H,6H2,1H3,(H,25,26)
InChIKeyQKAIWMUNQWADIM-UHFFFAOYSA-N
XLogP2.81
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-N-methyl-2-(methylamino)-N-quinoxalin-6-ylpropanamide
CID 122647583
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide
CID 122641785
3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 134344691
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118037718
(2S)-3-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 145175354
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
CID 145175384
N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
CID 145175486
1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
CID 134338291
N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene
CID 145175880
1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
CID 134344846
phenyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 122648168

Frequently Asked Questions

What is the IUPAC name of [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 122640288) is [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid is CN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)O)c1ccc2snnc2c1.
What is the InChIKey of [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is QKAIWMUNQWADIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c1-23(12-2-3-15-13(8-12)21-22-27-15)16(24)14(20-17(25)26)6-9-4-10(18)7-11(19)5-9/h2-5,7-8,14,20H,6H2,1H3,(H,25,26).
What are the key properties of [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
[1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 392.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 122640288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).