2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

C25H25FN4O6S2 — CID 155245075

IUPAC2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(CN(c2scnc2C(=O)OCC(C)C)S(=O)(=O)c2ccc(NC(=O)CC#N)c(F)c2)cc1
InChIInChI=1S/C25H25FN4O6S2/c1-16(2)14-36-25(32)23-24(37-15-28-23)30(13-17-4-6-18(35-3)7-5-17)38(33,34)19-8-9-21(20(26)12-19)29-22(31)10-11-27/h4-9,12,15-16H,10,13-14H2,1-3H3,(H,29,31)
InChIKeyYOMVHSSTSOEJHF-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.35
Rot. Bonds11

About 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155245075) has the molecular formula C25H25FN4O6S2 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155245075
Molecular FormulaC25H25FN4O6S2
Molecular Weight560.63 g/mol
Exact Mass560.12
IUPAC Name2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(CN(c2scnc2C(=O)OCC(C)C)S(=O)(=O)c2ccc(NC(=O)CC#N)c(F)c2)cc1
InChIInChI=1S/C25H25FN4O6S2/c1-16(2)14-36-25(32)23-24(37-15-28-23)30(13-17-4-6-18(35-3)7-5-17)38(33,34)19-8-9-21(20(26)12-19)29-22(31)10-11-27/h4-9,12,15-16H,10,13-14H2,1-3H3,(H,29,31)
InChIKeyYOMVHSSTSOEJHF-UHFFFAOYSA-N
XLogP4.35
TPSA138.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 155245074
tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 137422208
2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 155244847
tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 137422189
5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 174977354
5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 175347164
tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 167638316
5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 137422205
3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 175946783
5-[[3-cyano-4-[(2-hydroxyacetyl)amino]phenyl]sulfonyl-methylamino]-1,3-thiazole-4-carboxylic acid
CID 137422233
tert-butyl 5-[[4-[[2-[[amino(morpholin-4-yl)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
CID 155244899
N-(3,4-dimethoxyphenyl)-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 42841941

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (CID 155245075) is 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is COc1ccc(CN(c2scnc2C(=O)OCC(C)C)S(=O)(=O)c2ccc(NC(=O)CC#N)c(F)c2)cc1.
What is the InChIKey of 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is YOMVHSSTSOEJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O6S2/c1-16(2)14-36-25(32)23-24(37-15-28-23)30(13-17-4-6-18(35-3)7-5-17)38(33,34)19-8-9-21(20(26)12-19)29-22(31)10-11-27/h4-9,12,15-16H,10,13-14H2,1-3H3,(H,29,31).
What are the key properties of 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155245075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).