methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate

C22H28N4O6S2 — CID 59732833

IUPACmethyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1csc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)n1
InChIInChI=1S/C22H28N4O6S2/c1-14-7-8-18(17(11-14)20(28)15-5-3-4-6-15)25-21(29)26-22-24-16(13-33-22)12-23-34(30,31)10-9-19(27)32-2/h7-8,11,13,15,23H,3-6,9-10,12H2,1-2H3,(H2,24,25,26,29)
InChIKeyBQHHTQWKHIYXEP-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.45
Rot. Bonds10

About methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate

methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate (PubChem CID 59732833) has the molecular formula C22H28N4O6S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
PubChem CID59732833
Molecular FormulaC22H28N4O6S2
Molecular Weight508.62 g/mol
Exact Mass508.15
IUPAC Namemethyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1csc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)n1
InChIInChI=1S/C22H28N4O6S2/c1-14-7-8-18(17(11-14)20(28)15-5-3-4-6-15)25-21(29)26-22-24-16(13-33-22)12-23-34(30,31)10-9-19(27)32-2/h7-8,11,13,15,23H,3-6,9-10,12H2,1-2H3,(H2,24,25,26,29)
InChIKeyBQHHTQWKHIYXEP-UHFFFAOYSA-N
XLogP3.45
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate with MolForge

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Related Compounds

methyl 2-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]ethylamino]acetate
CID 59732809
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 59732910
CID 147791967
CID 147791967
[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methylazanium
CID 59732985
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59733051
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]ethyl]-1,3-thiazol-2-yl]urea
CID 88966550
chloromethane;2-[[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]-ethylamino]ethyl-methylazanium
CID 142846291
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137
2-[2-[[4-chloro-2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]ethyl acetate
CID 150565599
tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 59732767
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229977

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate (CID 59732833) is methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCc1csc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)n1.
What is the InChIKey of methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate?
The InChIKey is BQHHTQWKHIYXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S2/c1-14-7-8-18(17(11-14)20(28)15-5-3-4-6-15)25-21(29)26-22-24-16(13-33-22)12-23-34(30,31)10-9-19(27)32-2/h7-8,11,13,15,23H,3-6,9-10,12H2,1-2H3,(H2,24,25,26,29).
What are the key properties of methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate?
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate has a molecular weight of 508.62 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate is sourced from PubChem (CID 59732833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).