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

C30H29N5O4S2 — CID 22993956

IUPACN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
SMILESCCc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)c1
InChIInChI=1S/C30H29N5O4S2/c1-5-17-8-6-10-19(12-17)28(36)32-20-11-7-9-18(13-20)22-16-40-29(34-22)26-27(31)35-30(41-26)33-21-14-23(37-2)25(39-4)24(15-21)38-3/h6-16H,5,31H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyXYGBBKUGEILYIM-UHFFFAOYSA-N
MW587.73 g/mol
LogP7.10
Rot. Bonds10

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

N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide (PubChem CID 22993956) has the molecular formula C30H29N5O4S2 and a molecular weight of 587.73 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]-3-ethylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
PubChem CID22993956
Molecular FormulaC30H29N5O4S2
Molecular Weight587.73 g/mol
Exact Mass587.17
IUPAC NameN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
SMILESCCc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)c1
InChIInChI=1S/C30H29N5O4S2/c1-5-17-8-6-10-19(12-17)28(36)32-20-11-7-9-18(13-20)22-16-40-29(34-22)26-27(31)35-30(41-26)33-21-14-23(37-2)25(39-4)24(15-21)38-3/h6-16H,5,31H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyXYGBBKUGEILYIM-UHFFFAOYSA-N
XLogP7.10
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 57.10
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-fluorobenzamide
CID 22993990
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
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
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-methylpentanamide
CID 21358224
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
(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
5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 21357966

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]-3-ethylbenzamide?
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]-3-ethylbenzamide (CID 22993956) is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide.
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]-3-ethylbenzamide?
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]-3-ethylbenzamide is CCc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)c1.
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]-3-ethylbenzamide?
The InChIKey is XYGBBKUGEILYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S2/c1-5-17-8-6-10-19(12-17)28(36)32-20-11-7-9-18(13-20)22-16-40-29(34-22)26-27(31)35-30(41-26)33-21-14-23(37-2)25(39-4)24(15-21)38-3/h6-16H,5,31H2,1-4H3,(H,32,36)(H,33,35).
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]-3-ethylbenzamide?
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide has a molecular weight of 587.73 g/mol, XLogP of 7.10, 10 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]-3-ethylbenzamide is sourced from PubChem (CID 22993956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).