N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide

C28H36N4O3S2 — CID 53316701

IUPACN-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3cccc(NC(C)=O)c3)cs2)cc1
InChIInChI=1S/C28H36N4O3S2/c1-3-4-16-29-18-22-12-14-23(15-13-22)28-31-25(20-36-28)19-32(26-9-5-6-10-26)37(34,35)27-11-7-8-24(17-27)30-21(2)33/h7-8,11-15,17,20,26,29H,3-6,9-10,16,18-19H2,1-2H3,(H,30,33)
InChIKeyJRVRQJGUHSOXES-UHFFFAOYSA-N
MW540.76 g/mol
LogP5.79
Rot. Bonds12

About N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide

N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide (PubChem CID 53316701) has the molecular formula C28H36N4O3S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide
PubChem CID53316701
Molecular FormulaC28H36N4O3S2
Molecular Weight540.76 g/mol
Exact Mass540.22
IUPAC NameN-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3cccc(NC(C)=O)c3)cs2)cc1
InChIInChI=1S/C28H36N4O3S2/c1-3-4-16-29-18-22-12-14-23(15-13-22)28-31-25(20-36-28)19-32(26-9-5-6-10-26)37(34,35)27-11-7-8-24(17-27)30-21(2)33/h7-8,11-15,17,20,26,29H,3-6,9-10,16,18-19H2,1-2H3,(H,30,33)
InChIKeyJRVRQJGUHSOXES-UHFFFAOYSA-N
XLogP5.79
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide (CID 53316701) is N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide is CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3cccc(NC(C)=O)c3)cs2)cc1.
What is the InChIKey of N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide?
The InChIKey is JRVRQJGUHSOXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S2/c1-3-4-16-29-18-22-12-14-23(15-13-22)28-31-25(20-36-28)19-32(26-9-5-6-10-26)37(34,35)27-11-7-8-24(17-27)30-21(2)33/h7-8,11-15,17,20,26,29H,3-6,9-10,16,18-19H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide?
N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide has a molecular weight of 540.76 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 53316701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).