N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C26H26N6O4 — CID 27234223

IUPACN-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)cc3)nc2c1
InChIInChI=1S/C26H26N6O4/c1-5-15(2)17-8-11-20-19(12-17)29-24(36-20)16-6-9-18(10-7-16)28-21(33)13-32-14-27-23-22(32)25(34)31(4)26(35)30(23)3/h6-12,14-15H,5,13H2,1-4H3,(H,28,33)/t15-/m1/s1
InChIKeyMLDXWTQXBXQTLG-OAHLLOKOSA-N
MW486.53 g/mol
LogP3.39
Rot. Bonds6

About N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 27234223) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID27234223
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC NameN-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)cc3)nc2c1
InChIInChI=1S/C26H26N6O4/c1-5-15(2)17-8-11-20-19(12-17)29-24(36-20)16-6-9-18(10-7-16)28-21(33)13-32-14-27-23-22(32)25(34)31(4)26(35)30(23)3/h6-12,14-15H,5,13H2,1-4H3,(H,28,33)/t15-/m1/s1
InChIKeyMLDXWTQXBXQTLG-OAHLLOKOSA-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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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 28866087
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 92847447
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3610006
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide
CID 40600443
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
CID 4633720
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4634186
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 26019347
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 40862933

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 27234223) is N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)cc3)nc2c1.
What is the InChIKey of N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is MLDXWTQXBXQTLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-5-15(2)17-8-11-20-19(12-17)29-24(36-20)16-6-9-18(10-7-16)28-21(33)13-32-14-27-23-22(32)25(34)31(4)26(35)30(23)3/h6-12,14-15H,5,13H2,1-4H3,(H,28,33)/t15-/m1/s1.
What are the key properties of N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-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-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 27234223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).