2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid

C21H25N5O5S — CID 66999260

IUPAC2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid
SMILESO=C(O)Cc1nsc(NC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)n1
InChIInChI=1S/C21H25N5O5S/c27-18(28)12-17-23-21(32-25-17)24-20(30)22-16-6-5-14(26-7-9-31-10-8-26)11-15(16)19(29)13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2,(H,27,28)(H2,22,23,24,25,30)
InChIKeyOETGQMVIRCJXOZ-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.02
Rot. Bonds7

About 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid

2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 66999260) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid
PubChem CID66999260
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid
SMILESO=C(O)Cc1nsc(NC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)n1
InChIInChI=1S/C21H25N5O5S/c27-18(28)12-17-23-21(32-25-17)24-20(30)22-16-6-5-14(26-7-9-31-10-8-26)11-15(16)19(29)13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2,(H,27,28)(H2,22,23,24,25,30)
InChIKeyOETGQMVIRCJXOZ-UHFFFAOYSA-N
XLogP3.02
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-chloro-1,3-thiazol-2-yl)-3-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea
CID 87230188
2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87230019
2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
CID 87230293
1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea
CID 66999461
4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]-2-methylbutanoic acid;1-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 158631629
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
CID 158698943
[[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
2-(cyclobutanecarbonylamino)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 50782508
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 59732910
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
CID 158506231

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid (CID 66999260) is 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid is O=C(O)Cc1nsc(NC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)n1.
What is the InChIKey of 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The InChIKey is OETGQMVIRCJXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c27-18(28)12-17-23-21(32-25-17)24-20(30)22-16-6-5-14(26-7-9-31-10-8-26)11-15(16)19(29)13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2,(H,27,28)(H2,22,23,24,25,30).
What are the key properties of 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 459.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 66999260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).