N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide

C28H30N4O4S — CID 145277551

IUPACN-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide
SMILESC=C(/C=C\C(=C/C)c1ncc(CNC(=O)c2ccc(Oc3ccccc3C=O)c(NC)c2)s1)OCCN
InChIInChI=1S/C28H30N4O4S/c1-4-20(10-9-19(2)35-14-13-29)28-32-17-23(37-28)16-31-27(34)21-11-12-26(24(15-21)30-3)36-25-8-6-5-7-22(25)18-33/h4-12,15,17-18,30H,2,13-14,16,29H2,1,3H3,(H,31,34)/b10-9-,20-4+
InChIKeyNENCYLMBNXRSJU-GRFYROJPSA-N
MW518.64 g/mol
LogP5.17
Rot. Bonds13

About N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide

N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide (PubChem CID 145277551) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide.

Molecular Properties

Compound NameN-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide
PubChem CID145277551
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC NameN-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide
SMILESC=C(/C=C\C(=C/C)c1ncc(CNC(=O)c2ccc(Oc3ccccc3C=O)c(NC)c2)s1)OCCN
InChIInChI=1S/C28H30N4O4S/c1-4-20(10-9-19(2)35-14-13-29)28-32-17-23(37-28)16-31-27(34)21-11-12-26(24(15-21)30-3)36-25-8-6-5-7-22(25)18-33/h4-12,15,17-18,30H,2,13-14,16,29H2,1,3H3,(H,31,34)/b10-9-,20-4+
InChIKeyNENCYLMBNXRSJU-GRFYROJPSA-N
XLogP5.17
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide?
The IUPAC name of N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide (CID 145277551) is N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide.
What is the SMILES notation for N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide?
The canonical SMILES for N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide is C=C(/C=C\C(=C/C)c1ncc(CNC(=O)c2ccc(Oc3ccccc3C=O)c(NC)c2)s1)OCCN.
What is the InChIKey of N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide?
The InChIKey is NENCYLMBNXRSJU-GRFYROJPSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-4-20(10-9-19(2)35-14-13-29)28-32-17-23(37-28)16-31-27(34)21-11-12-26(24(15-21)30-3)36-25-8-6-5-7-22(25)18-33/h4-12,15,17-18,30H,2,13-14,16,29H2,1,3H3,(H,31,34)/b10-9-,20-4+.
What are the key properties of N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide?
N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide has a molecular weight of 518.64 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide is sourced from PubChem (CID 145277551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).