N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

C26H26N6O4 — CID 2954481

IUPACN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)cc3)nc2c1
InChIInChI=1S/C26H26N6O4/c1-5-15(2)17-8-11-20-19(12-17)29-23(36-20)16-6-9-18(10-7-16)28-21(33)13-32-14-27-22-24(32)30(3)26(35)31(4)25(22)34/h6-12,14-15H,5,13H2,1-4H3,(H,28,33)
InChIKeyNLYNSMYOEMBILH-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.39
Rot. Bonds6

About N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (PubChem CID 2954481) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.

Molecular Properties

Compound NameN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
PubChem CID2954481
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC NameN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)cc3)nc2c1
InChIInChI=1S/C26H26N6O4/c1-5-15(2)17-8-11-20-19(12-17)29-23(36-20)16-6-9-18(10-7-16)28-21(33)13-32-14-27-22-24(32)30(3)26(35)31(4)25(22)34/h6-12,14-15H,5,13H2,1-4H3,(H,28,33)
InChIKeyNLYNSMYOEMBILH-UHFFFAOYSA-N
XLogP3.39
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (CID 2954481) is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.
What is the SMILES notation for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The canonical SMILES for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is CCC(C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)cc3)nc2c1.
What is the InChIKey of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The InChIKey is NLYNSMYOEMBILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-5-15(2)17-8-11-20-19(12-17)29-23(36-20)16-6-9-18(10-7-16)28-21(33)13-32-14-27-22-24(32)30(3)26(35)31(4)25(22)34/h6-12,14-15H,5,13H2,1-4H3,(H,28,33).
What are the key properties of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide has a molecular weight of 486.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is sourced from PubChem (CID 2954481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).