2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide

C26H35N5O3S2 — CID 88539959

IUPAC2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide
SMILESCC(Sc1cnc(NC(=O)CCCCCC(C(N)=O)c2ccccc2N)s1)c1ncc(C(C)(C)C)o1
InChIInChI=1S/C26H35N5O3S2/c1-16(24-29-14-20(34-24)26(2,3)4)35-22-15-30-25(36-22)31-21(32)13-7-5-6-11-18(23(28)33)17-10-8-9-12-19(17)27/h8-10,12,14-16,18H,5-7,11,13,27H2,1-4H3,(H2,28,33)(H,30,31,32)
InChIKeyYFTYZFXKXSYBOU-UHFFFAOYSA-N
MW529.73 g/mol
LogP6.02
Rot. Bonds12

About 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide

2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide (PubChem CID 88539959) has the molecular formula C26H35N5O3S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide.

Molecular Properties

Compound Name2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide
PubChem CID88539959
Molecular FormulaC26H35N5O3S2
Molecular Weight529.73 g/mol
Exact Mass529.22
IUPAC Name2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide
SMILESCC(Sc1cnc(NC(=O)CCCCCC(C(N)=O)c2ccccc2N)s1)c1ncc(C(C)(C)C)o1
InChIInChI=1S/C26H35N5O3S2/c1-16(24-29-14-20(34-24)26(2,3)4)35-22-15-30-25(36-22)31-21(32)13-7-5-6-11-18(23(28)33)17-10-8-9-12-19(17)27/h8-10,12,14-16,18H,5-7,11,13,27H2,1-4H3,(H2,28,33)(H,30,31,32)
InChIKeyYFTYZFXKXSYBOU-UHFFFAOYSA-N
XLogP6.02
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The IUPAC name of 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide (CID 88539959) is 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide.
What is the SMILES notation for 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The canonical SMILES for 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide is CC(Sc1cnc(NC(=O)CCCCCC(C(N)=O)c2ccccc2N)s1)c1ncc(C(C)(C)C)o1.
What is the InChIKey of 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The InChIKey is YFTYZFXKXSYBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S2/c1-16(24-29-14-20(34-24)26(2,3)4)35-22-15-30-25(36-22)31-21(32)13-7-5-6-11-18(23(28)33)17-10-8-9-12-19(17)27/h8-10,12,14-16,18H,5-7,11,13,27H2,1-4H3,(H2,28,33)(H,30,31,32).
What are the key properties of 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide has a molecular weight of 529.73 g/mol, XLogP of 6.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide is sourced from PubChem (CID 88539959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).