N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide

C28H24FN5O4S2 — CID 22993990

IUPACN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C28H24FN5O4S2/c1-36-21-12-19(13-22(37-2)23(21)38-3)32-28-34-25(30)24(40-28)27-33-20(14-39-27)16-5-4-6-18(11-16)31-26(35)15-7-9-17(29)10-8-15/h4-14H,30H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyMBUHTDKPYANDMP-UHFFFAOYSA-N
MW577.66 g/mol
LogP6.68
Rot. Bonds9

About N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide

N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide (PubChem CID 22993990) has the molecular formula C28H24FN5O4S2 and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
PubChem CID22993990
Molecular FormulaC28H24FN5O4S2
Molecular Weight577.66 g/mol
Exact Mass577.13
IUPAC NameN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C28H24FN5O4S2/c1-36-21-12-19(13-22(37-2)23(21)38-3)32-28-34-25(30)24(40-28)27-33-20(14-39-27)16-5-4-6-18(11-16)31-26(35)15-7-9-17(29)10-8-15/h4-14H,30H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyMBUHTDKPYANDMP-UHFFFAOYSA-N
XLogP6.68
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
CID 21358073
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide
CID 21358232
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide
CID 135796505
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 21358176
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
CID 22993956
1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
CID 22994071
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 21358205
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
CID 142653534
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylpentanamide
CID 21358224
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide
CID 21358228
1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
CID 21357795

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide (CID 22993990) is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)cs3)s2)cc(OC)c1OC.
What is the InChIKey of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide?
The InChIKey is MBUHTDKPYANDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S2/c1-36-21-12-19(13-22(37-2)23(21)38-3)32-28-34-25(30)24(40-28)27-33-20(14-39-27)16-5-4-6-18(11-16)31-26(35)15-7-9-17(29)10-8-15/h4-14H,30H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide?
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide has a molecular weight of 577.66 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 22993990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).