N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide

C26H25F2N5O5S2 — CID 145175384

IUPACN-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
SMILESCOc1cccc(N(C)S(=O)(=O)NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3scnc3c2)c1
InChIInChI=1S/C26H25F2N5O5S2/c1-32(19-7-8-24-22(14-19)29-15-39-24)25(34)23(11-16-9-17(27)12-18(28)10-16)30-26(35)31-40(36,37)33(2)20-5-4-6-21(13-20)38-3/h4-10,12-15,23H,11H2,1-3H3,(H2,30,31,35)
InChIKeyIQBURDCFCSRFMD-UHFFFAOYSA-N
MW589.65 g/mol
LogP3.84
Rot. Bonds9

About N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide

N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide (PubChem CID 145175384) has the molecular formula C26H25F2N5O5S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
PubChem CID145175384
Molecular FormulaC26H25F2N5O5S2
Molecular Weight589.65 g/mol
Exact Mass589.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
SMILESCOc1cccc(N(C)S(=O)(=O)NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3scnc3c2)c1
InChIInChI=1S/C26H25F2N5O5S2/c1-32(19-7-8-24-22(14-19)29-15-39-24)25(34)23(11-16-9-17(27)12-18(28)10-16)30-26(35)31-40(36,37)33(2)20-5-4-6-21(13-20)38-3/h4-10,12-15,23H,11H2,1-3H3,(H2,30,31,35)
InChIKeyIQBURDCFCSRFMD-UHFFFAOYSA-N
XLogP3.84
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118037718
(2S)-N-(4-methoxyphenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648437
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 122648435
N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
CID 145175486
(2S)-N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122647171
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
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
N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide
CID 134344656
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)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide
CID 146594967

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide (CID 145175384) is N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide is COc1cccc(N(C)S(=O)(=O)NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3scnc3c2)c1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide?
The InChIKey is IQBURDCFCSRFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O5S2/c1-32(19-7-8-24-22(14-19)29-15-39-24)25(34)23(11-16-9-17(27)12-18(28)10-16)30-26(35)31-40(36,37)33(2)20-5-4-6-21(13-20)38-3/h4-10,12-15,23H,11H2,1-3H3,(H2,30,31,35).
What are the key properties of N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide?
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide has a molecular weight of 589.65 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 145175384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).