3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

C24H20F2N6O5S2 — CID 21357837

IUPAC3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESCOc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCC(=O)O)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C24H20F2N6O5S2/c1-37-12-4-2-3-11(7-12)21(35)29-16-8-13(14(25)9-15(16)26)17-10-38-22(30-17)19-20(27)31-24(39-19)32-23(36)28-6-5-18(33)34/h2-4,7-10H,5-6,27H2,1H3,(H,29,35)(H,33,34)(H2,28,31,32,36)
InChIKeyJVUCZGCUJDHQTJ-UHFFFAOYSA-N
MW574.59 g/mol
LogP4.65
Rot. Bonds9

About 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (PubChem CID 21357837) has the molecular formula C24H20F2N6O5S2 and a molecular weight of 574.59 g/mol. Its IUPAC name is 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
PubChem CID21357837
Molecular FormulaC24H20F2N6O5S2
Molecular Weight574.59 g/mol
Exact Mass574.09
IUPAC Name3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESCOc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCC(=O)O)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C24H20F2N6O5S2/c1-37-12-4-2-3-11(7-12)21(35)29-16-8-13(14(25)9-15(16)26)17-10-38-22(30-17)19-20(27)31-24(39-19)32-23(36)28-6-5-18(33)34/h2-4,7-10H,5-6,27H2,1H3,(H,29,35)(H,33,34)(H2,28,31,32,36)
InChIKeyJVUCZGCUJDHQTJ-UHFFFAOYSA-N
XLogP4.65
TPSA168.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358584
N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358622
N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358614
4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 21357878
N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358693
N-[5-[5-[4-amino-2-(2-pyridin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358646
N-[5-[5-[4-amino-2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358664
N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 22994040
N-[5-[5-[4-amino-2-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358686
N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358666
N-[3-[2-[4-amino-2-(2,3-dihydroxypropylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 21358100
N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 21358123

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (CID 21357837) is 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is COc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCC(=O)O)nc4N)n3)c(F)cc2F)c1.
What is the InChIKey of 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The InChIKey is JVUCZGCUJDHQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O5S2/c1-37-12-4-2-3-11(7-12)21(35)29-16-8-13(14(25)9-15(16)26)17-10-38-22(30-17)19-20(27)31-24(39-19)32-23(36)28-6-5-18(33)34/h2-4,7-10H,5-6,27H2,1H3,(H,29,35)(H,33,34)(H2,28,31,32,36).
What are the key properties of 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid has a molecular weight of 574.59 g/mol, XLogP of 4.65, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 21357837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).