N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C21H25ClN2O3 — CID 8986308

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1c(=O)oc2cc(Cl)ccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25ClN2O3/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-24-17-3-2-16(22)7-18(17)27-20(24)26/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,25)/t12-,13?,14?,15?,21?/m0/s1
InChIKeyGPDBZFSNQOEEBH-PXRHCINRSA-N
MW388.90 g/mol
LogP3.97
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 8986308) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID8986308
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1c(=O)oc2cc(Cl)ccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25ClN2O3/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-24-17-3-2-16(22)7-18(17)27-20(24)26/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,25)/t12-,13?,14?,15?,21?/m0/s1
InChIKeyGPDBZFSNQOEEBH-PXRHCINRSA-N
XLogP3.97
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 8986308) is N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide is C[C@H](NC(=O)Cn1c(=O)oc2cc(Cl)ccc21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is GPDBZFSNQOEEBH-PXRHCINRSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-24-17-3-2-16(22)7-18(17)27-20(24)26/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,25)/t12-,13?,14?,15?,21?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 388.90 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 8986308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).