N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide

C48H36F4N6O6S2 — CID 87571295

IUPACN-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide
SMILESCOc1cc(F)c(C(=O)NCOc2ccc(-c3nc(COc4ccc(F)c(C(N)=O)c4F)sc3-c3ccccc3N)cc2)c(F)c1OCc1nc(-c2ccccc2)c(-c2cccc(N)c2)s1
InChIInChI=1S/C48H36F4N6O6S2/c1-61-35-21-32(50)39(41(52)44(35)63-23-37-57-42(25-8-3-2-4-9-25)45(65-37)27-10-7-11-28(53)20-27)48(60)56-24-64-29-16-14-26(15-17-29)43-46(30-12-5-6-13-33(30)54)66-36(58-43)22-62-34-19-18-31(49)38(40(34)51)47(55)59/h2-21H,22-24,53-54H2,1H3,(H2,55,59)(H,56,60)
InChIKeyOJYDXKMIEHQMRD-UHFFFAOYSA-N
MW932.98 g/mol
LogP10.02
Rot. Bonds16

About N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide

N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide (PubChem CID 87571295) has the molecular formula C48H36F4N6O6S2 and a molecular weight of 932.98 g/mol. Its IUPAC name is N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide
PubChem CID87571295
Molecular FormulaC48H36F4N6O6S2
Molecular Weight932.98 g/mol
Exact Mass932.21
IUPAC NameN-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide
SMILESCOc1cc(F)c(C(=O)NCOc2ccc(-c3nc(COc4ccc(F)c(C(N)=O)c4F)sc3-c3ccccc3N)cc2)c(F)c1OCc1nc(-c2ccccc2)c(-c2cccc(N)c2)s1
InChIInChI=1S/C48H36F4N6O6S2/c1-61-35-21-32(50)39(41(52)44(35)63-23-37-57-42(25-8-3-2-4-9-25)45(65-37)27-10-7-11-28(53)20-27)48(60)56-24-64-29-16-14-26(15-17-29)43-46(30-12-5-6-13-33(30)54)66-36(58-43)22-62-34-19-18-31(49)38(40(34)51)47(55)59/h2-21H,22-24,53-54H2,1H3,(H2,55,59)(H,56,60)
InChIKeyOJYDXKMIEHQMRD-UHFFFAOYSA-N
XLogP10.02
TPSA186.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.98
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide?
The IUPAC name of N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide (CID 87571295) is N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide.
What is the SMILES notation for N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide?
The canonical SMILES for N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide is COc1cc(F)c(C(=O)NCOc2ccc(-c3nc(COc4ccc(F)c(C(N)=O)c4F)sc3-c3ccccc3N)cc2)c(F)c1OCc1nc(-c2ccccc2)c(-c2cccc(N)c2)s1.
What is the InChIKey of N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide?
The InChIKey is OJYDXKMIEHQMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F4N6O6S2/c1-61-35-21-32(50)39(41(52)44(35)63-23-37-57-42(25-8-3-2-4-9-25)45(65-37)27-10-7-11-28(53)20-27)48(60)56-24-64-29-16-14-26(15-17-29)43-46(30-12-5-6-13-33(30)54)66-36(58-43)22-62-34-19-18-31(49)38(40(34)51)47(55)59/h2-21H,22-24,53-54H2,1H3,(H2,55,59)(H,56,60).
What are the key properties of N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide?
N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide has a molecular weight of 932.98 g/mol, XLogP of 10.02, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(2-aminophenyl)-2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-thiazol-4-yl]phenoxy]methyl]-3-[[5-(3-aminophenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]-2,6-difluoro-4-methoxybenzamide is sourced from PubChem (CID 87571295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).