N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide

C21H27ClN4O5S2 — CID 174545501

IUPACN'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide
SMILESCCCCCC(=O)c1cc(C)ccc1N(C(=O)CC(N)=O)c1nc(CNS(C)(=O)=O)c(Cl)s1
InChIInChI=1S/C21H27ClN4O5S2/c1-4-5-6-7-17(27)14-10-13(2)8-9-16(14)26(19(29)11-18(23)28)21-25-15(20(22)32-21)12-24-33(3,30)31/h8-10,24H,4-7,11-12H2,1-3H3,(H2,23,28)
InChIKeyDEDFJOMHBOESQR-UHFFFAOYSA-N
MW515.06 g/mol
LogP3.46
Rot. Bonds12

About N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide

N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide (PubChem CID 174545501) has the molecular formula C21H27ClN4O5S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide
PubChem CID174545501
Molecular FormulaC21H27ClN4O5S2
Molecular Weight515.06 g/mol
Exact Mass514.11
IUPAC NameN'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide
SMILESCCCCCC(=O)c1cc(C)ccc1N(C(=O)CC(N)=O)c1nc(CNS(C)(=O)=O)c(Cl)s1
InChIInChI=1S/C21H27ClN4O5S2/c1-4-5-6-7-17(27)14-10-13(2)8-9-16(14)26(19(29)11-18(23)28)21-25-15(20(22)32-21)12-24-33(3,30)31/h8-10,24H,4-7,11-12H2,1-3H3,(H2,23,28)
InChIKeyDEDFJOMHBOESQR-UHFFFAOYSA-N
XLogP3.46
TPSA139.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 53.46
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide?
The IUPAC name of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide (CID 174545501) is N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide.
What is the SMILES notation for N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide?
The canonical SMILES for N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide is CCCCCC(=O)c1cc(C)ccc1N(C(=O)CC(N)=O)c1nc(CNS(C)(=O)=O)c(Cl)s1.
What is the InChIKey of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide?
The InChIKey is DEDFJOMHBOESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5S2/c1-4-5-6-7-17(27)14-10-13(2)8-9-16(14)26(19(29)11-18(23)28)21-25-15(20(22)32-21)12-24-33(3,30)31/h8-10,24H,4-7,11-12H2,1-3H3,(H2,23,28).
What are the key properties of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide?
N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide has a molecular weight of 515.06 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N'-(2-hexanoyl-4-methylphenyl)propanediamide is sourced from PubChem (CID 174545501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).