[[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate

C34H37N9O8S3 — CID 87417470

IUPAC[[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate
SMILESCS(=O)(=O)N(Cc1nsc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)n1)OC(=O)Cc1nsc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)n1
InChIInChI=1S/C34H37N9O8S3/c1-54(49,50)43(19-27-38-34(53-42-27)40-32(48)36-25-17-9-7-15-23(25)30(46)21-12-4-5-13-21)51-28(44)18-26-37-33(52-41-26)39-31(47)35-24-16-8-6-14-22(24)29(45)20-10-2-3-11-20/h6-9,14-17,20-21H,2-5,10-13,18-19H2,1H3,(H2,35,37,39,41,47)(H2,36,38,40,42,48)
InChIKeyFWNFQWGDBXCKGD-UHFFFAOYSA-N
MW795.93 g/mol
LogP5.89
Rot. Bonds14

About [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate

[[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 87417470) has the molecular formula C34H37N9O8S3 and a molecular weight of 795.93 g/mol. Its IUPAC name is [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Name[[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate
PubChem CID87417470
Molecular FormulaC34H37N9O8S3
Molecular Weight795.93 g/mol
Exact Mass795.19
IUPAC Name[[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate
SMILESCS(=O)(=O)N(Cc1nsc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)n1)OC(=O)Cc1nsc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)n1
InChIInChI=1S/C34H37N9O8S3/c1-54(49,50)43(19-27-38-34(53-42-27)40-32(48)36-25-17-9-7-15-23(25)30(46)21-12-4-5-13-21)51-28(44)18-26-37-33(52-41-26)39-31(47)35-24-16-8-6-14-22(24)29(45)20-10-2-3-11-20/h6-9,14-17,20-21H,2-5,10-13,18-19H2,1H3,(H2,35,37,39,41,47)(H2,36,38,40,42,48)
InChIKeyFWNFQWGDBXCKGD-UHFFFAOYSA-N
XLogP5.89
TPSA231.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
CID 66999425
2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 66999260
N-[2-(cyclohexanecarbonyl)phenyl]methanesulfonamide
CID 14771346
2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230424
methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 21458502
N-[2-(cyclopropanecarbonyl)phenyl]acetamide
CID 102044050
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
CID 59732833
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 59732910
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229881
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531

Frequently Asked Questions

What is the IUPAC name of [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate (CID 87417470) is [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate is CS(=O)(=O)N(Cc1nsc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)n1)OC(=O)Cc1nsc(NC(=O)Nc2ccccc2C(=O)C2CCCC2)n1.
What is the InChIKey of [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is FWNFQWGDBXCKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N9O8S3/c1-54(49,50)43(19-27-38-34(53-42-27)40-32(48)36-25-17-9-7-15-23(25)30(46)21-12-4-5-13-21)51-28(44)18-26-37-33(52-41-26)39-31(47)35-24-16-8-6-14-22(24)29(45)20-10-2-3-11-20/h6-9,14-17,20-21H,2-5,10-13,18-19H2,1H3,(H2,35,37,39,41,47)(H2,36,38,40,42,48).
What are the key properties of [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate?
[[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 795.93 g/mol, XLogP of 5.89, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 87417470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).