N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide

C19H23N3O5S2 — CID 174531561

IUPACN'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide
SMILESCCCCCC(=O)c1ccccc1N(C(=O)CC(N)=O)c1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C19H23N3O5S2/c1-3-4-5-10-15(23)13-8-6-7-9-14(13)22(17(25)11-16(20)24)19-21-12-18(28-19)29(2,26)27/h6-9,12H,3-5,10-11H2,1-2H3,(H2,20,24)
InChIKeyGBXYJQMYOHOTKP-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.85
Rot. Bonds10

About N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide

N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide (PubChem CID 174531561) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide.

Molecular Properties

Compound NameN'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide
PubChem CID174531561
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide
SMILESCCCCCC(=O)c1ccccc1N(C(=O)CC(N)=O)c1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C19H23N3O5S2/c1-3-4-5-10-15(23)13-8-6-7-9-14(13)22(17(25)11-16(20)24)19-21-12-18(28-19)29(2,26)27/h6-9,12H,3-5,10-11H2,1-2H3,(H2,20,24)
InChIKeyGBXYJQMYOHOTKP-UHFFFAOYSA-N
XLogP2.85
TPSA127.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide
CID 174545501
1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
CID 174545502
1-(2-methyl-3-pyridinyl)hexan-1-one
CID 105087719
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
hexanamide;phthalic acid
CID 159778698
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
1-(2-ethoxy-3-pyridinyl)hexan-1-one
CID 86237866
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714

Frequently Asked Questions

What is the IUPAC name of N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide?
The IUPAC name of N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide (CID 174531561) is N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide.
What is the SMILES notation for N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide?
The canonical SMILES for N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide is CCCCCC(=O)c1ccccc1N(C(=O)CC(N)=O)c1ncc(S(C)(=O)=O)s1.
What is the InChIKey of N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide?
The InChIKey is GBXYJQMYOHOTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-3-4-5-10-15(23)13-8-6-7-9-14(13)22(17(25)11-16(20)24)19-21-12-18(28-19)29(2,26)27/h6-9,12H,3-5,10-11H2,1-2H3,(H2,20,24).
What are the key properties of N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide?
N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide has a molecular weight of 437.54 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hexanoylphenyl)-N'-(5-methylsulfonyl-1,3-thiazol-2-yl)propanediamide is sourced from PubChem (CID 174531561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).