N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C25H25F2N7O3S2 — CID 21358584

IUPACN-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCN(C)C)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C25H25F2N7O3S2/c1-34(2)8-7-29-24(36)33-25-32-21(28)20(39-25)23-31-19(12-38-23)15-10-18(17(27)11-16(15)26)30-22(35)13-5-4-6-14(9-13)37-3/h4-6,9-12H,7-8,28H2,1-3H3,(H,30,35)(H2,29,32,33,36)
InChIKeyCNOUBUVKSHRHFH-UHFFFAOYSA-N
MW573.65 g/mol
LogP4.74
Rot. Bonds9

About N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358584) has the molecular formula C25H25F2N7O3S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
PubChem CID21358584
Molecular FormulaC25H25F2N7O3S2
Molecular Weight573.65 g/mol
Exact Mass573.14
IUPAC NameN-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCN(C)C)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C25H25F2N7O3S2/c1-34(2)8-7-29-24(36)33-25-32-21(28)20(39-25)23-31-19(12-38-23)15-10-18(17(27)11-16(15)26)30-22(35)13-5-4-6-14(9-13)37-3/h4-6,9-12H,7-8,28H2,1-3H3,(H,30,35)(H2,29,32,33,36)
InChIKeyCNOUBUVKSHRHFH-UHFFFAOYSA-N
XLogP4.74
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide with MolForge

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Related Compounds

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
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
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-[[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-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 22994040
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-(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 N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The IUPAC name of 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) is N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The canonical SMILES for N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCN(C)C)nc4N)n3)c(F)cc2F)c1.
What is the InChIKey of N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The InChIKey is CNOUBUVKSHRHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3S2/c1-34(2)8-7-29-24(36)33-25-32-21(28)20(39-25)23-31-19(12-38-23)15-10-18(17(27)11-16(15)26)30-22(35)13-5-4-6-14(9-13)37-3/h4-6,9-12H,7-8,28H2,1-3H3,(H,30,35)(H2,29,32,33,36).
What are the key properties of N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 573.65 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).