2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid

C24H26N6O7S2 — CID 87230293

IUPAC2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccc(N2CCOCC2)cc1C(=O)C1CCCC1
InChIInChI=1S/C24H26N6O7S2/c31-19(14-3-1-2-4-14)16-13-15(30-9-11-37-12-10-30)5-6-17(16)27-22(34)29-23-28-18(20(32)33)21(38-23)39(35,36)24-25-7-8-26-24/h5-8,13-14H,1-4,9-12H2,(H,25,26)(H,32,33)(H2,27,28,29,34)
InChIKeyYFHOFSCBTOUXJP-UHFFFAOYSA-N
MW574.64 g/mol
LogP3.25
Rot. Bonds8

About 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid

2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 87230293) has the molecular formula C24H26N6O7S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
PubChem CID87230293
Molecular FormulaC24H26N6O7S2
Molecular Weight574.64 g/mol
Exact Mass574.13
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccc(N2CCOCC2)cc1C(=O)C1CCCC1
InChIInChI=1S/C24H26N6O7S2/c31-19(14-3-1-2-4-14)16-13-15(30-9-11-37-12-10-30)5-6-17(16)27-22(34)29-23-28-18(20(32)33)21(38-23)39(35,36)24-25-7-8-26-24/h5-8,13-14H,1-4,9-12H2,(H,25,26)(H,32,33)(H2,27,28,29,34)
InChIKeyYFHOFSCBTOUXJP-UHFFFAOYSA-N
XLogP3.25
TPSA183.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid (CID 87230293) is 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccc(N2CCOCC2)cc1C(=O)C1CCCC1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YFHOFSCBTOUXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O7S2/c31-19(14-3-1-2-4-14)16-13-15(30-9-11-37-12-10-30)5-6-17(16)27-22(34)29-23-28-18(20(32)33)21(38-23)39(35,36)24-25-7-8-26-24/h5-8,13-14H,1-4,9-12H2,(H,25,26)(H,32,33)(H2,27,28,29,34).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 574.64 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87230293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).