N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide

C19H26N4O7S3 — CID 87230284

IUPACN'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
SMILESCC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(S(C)(=O)=O)s1
InChIInChI=1S/C19H26N4O7S3/c1-12(2)11-30-15-8-6-5-7-13(15)21-16(24)9-17(25)23-19-22-14(10-20-33(4,28)29)18(31-19)32(3,26)27/h5-8,12,20H,9-11H2,1-4H3,(H,21,24)(H,22,23,25)
InChIKeyVDKVRPNJHADMCH-UHFFFAOYSA-N
MW518.64 g/mol
LogP1.60
Rot. Bonds11

About N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide

N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide (PubChem CID 87230284) has the molecular formula C19H26N4O7S3 and a molecular weight of 518.64 g/mol. Its IUPAC name is N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
PubChem CID87230284
Molecular FormulaC19H26N4O7S3
Molecular Weight518.64 g/mol
Exact Mass518.10
IUPAC NameN'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
SMILESCC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(S(C)(=O)=O)s1
InChIInChI=1S/C19H26N4O7S3/c1-12(2)11-30-15-8-6-5-7-13(15)21-16(24)9-17(25)23-19-22-14(10-20-33(4,28)29)18(31-19)32(3,26)27/h5-8,12,20H,9-11H2,1-4H3,(H,21,24)(H,22,23,25)
InChIKeyVDKVRPNJHADMCH-UHFFFAOYSA-N
XLogP1.60
TPSA160.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87230860
N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide
CID 87230886
N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide
CID 87231364
2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 160793128
N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87231206
N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide
CID 87230721
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229934
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526
N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methylpropoxy)phenyl]oxamide;N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]oxamide
CID 87417258
N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide
CID 87417128
N-[2-(2-methylpropoxy)phenyl]methanesulfonamide
CID 61062351

Frequently Asked Questions

What is the IUPAC name of N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?
The IUPAC name of N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide (CID 87230284) is N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide.
What is the SMILES notation for N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?
The canonical SMILES for N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide is CC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(S(C)(=O)=O)s1.
What is the InChIKey of N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?
The InChIKey is VDKVRPNJHADMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O7S3/c1-12(2)11-30-15-8-6-5-7-13(15)21-16(24)9-17(25)23-19-22-14(10-20-33(4,28)29)18(31-19)32(3,26)27/h5-8,12,20H,9-11H2,1-4H3,(H,21,24)(H,22,23,25).
What are the key properties of N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?
N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide has a molecular weight of 518.64 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide is sourced from PubChem (CID 87230284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).