N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide

C21H23N5O3 — CID 110129816

IUPACN-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide
SMILESCC(=O)N[C@H]1CCO[C@@H](c2cccc(NC(=O)Cn3nnc4ccccc43)c2)C1
InChIInChI=1S/C21H23N5O3/c1-14(27)22-17-9-10-29-20(12-17)15-5-4-6-16(11-15)23-21(28)13-26-19-8-3-2-7-18(19)24-25-26/h2-8,11,17,20H,9-10,12-13H2,1H3,(H,22,27)(H,23,28)/t17-,20+/m0/s1
InChIKeyHQUBEKPOQTYZEU-FXAWDEMLSA-N
MW393.45 g/mol
LogP2.43
Rot. Bonds5

About N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide

N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide (PubChem CID 110129816) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide
PubChem CID110129816
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide
SMILESCC(=O)N[C@H]1CCO[C@@H](c2cccc(NC(=O)Cn3nnc4ccccc43)c2)C1
InChIInChI=1S/C21H23N5O3/c1-14(27)22-17-9-10-29-20(12-17)15-5-4-6-16(11-15)23-21(28)13-26-19-8-3-2-7-18(19)24-25-26/h2-8,11,17,20H,9-10,12-13H2,1H3,(H,22,27)(H,23,28)/t17-,20+/m0/s1
InChIKeyHQUBEKPOQTYZEU-FXAWDEMLSA-N
XLogP2.43
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide?
The IUPAC name of N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide (CID 110129816) is N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide?
The canonical SMILES for N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide is CC(=O)N[C@H]1CCO[C@@H](c2cccc(NC(=O)Cn3nnc4ccccc43)c2)C1.
What is the InChIKey of N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide?
The InChIKey is HQUBEKPOQTYZEU-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(27)22-17-9-10-29-20(12-17)15-5-4-6-16(11-15)23-21(28)13-26-19-8-3-2-7-18(19)24-25-26/h2-8,11,17,20H,9-10,12-13H2,1H3,(H,22,27)(H,23,28)/t17-,20+/m0/s1.
What are the key properties of N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide?
N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide has a molecular weight of 393.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,4S)-4-acetamidooxan-2-yl]phenyl]-2-(benzotriazol-1-yl)acetamide is sourced from PubChem (CID 110129816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).