N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide

C27H27N3O3S2 — CID 59160839

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide
SMILESCCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cc3)CCOCC2)n1
InChIInChI=1S/C27H27N3O3S2/c1-2-33-24-17-35-26(30-24)27(11-13-32-14-12-27)20-8-5-18(6-9-20)25(31)29-22-16-19(7-10-21(22)28)23-4-3-15-34-23/h3-10,15-17H,2,11-14,28H2,1H3,(H,29,31)
InChIKeyUNZJMLPFWOKKAL-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.20
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide (PubChem CID 59160839) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide
PubChem CID59160839
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide
SMILESCCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cc3)CCOCC2)n1
InChIInChI=1S/C27H27N3O3S2/c1-2-33-24-17-35-26(30-24)27(11-13-32-14-12-27)20-8-5-18(6-9-20)25(31)29-22-16-19(7-10-21(22)28)23-4-3-15-34-23/h3-10,15-17H,2,11-14,28H2,1H3,(H,29,31)
InChIKeyUNZJMLPFWOKKAL-UHFFFAOYSA-N
XLogP6.20
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide (CID 59160839) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide is CCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cc3)CCOCC2)n1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide?
The InChIKey is UNZJMLPFWOKKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-2-33-24-17-35-26(30-24)27(11-13-32-14-12-27)20-8-5-18(6-9-20)25(31)29-22-16-19(7-10-21(22)28)23-4-3-15-34-23/h3-10,15-17H,2,11-14,28H2,1H3,(H,29,31).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide has a molecular weight of 505.67 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzamide is sourced from PubChem (CID 59160839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).