N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide

C14H17N3O3 — CID 164637997

IUPACN'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide
SMILESC[C@@H](CNC(=O)CCC(N)=O)c1nc2ccccc2o1
InChIInChI=1S/C14H17N3O3/c1-9(8-16-13(19)7-6-12(15)18)14-17-10-4-2-3-5-11(10)20-14/h2-5,9H,6-8H2,1H3,(H2,15,18)(H,16,19)/t9-/m0/s1
InChIKeyQNTWFFOEZARJDZ-VIFPVBQESA-N
MW275.31 g/mol
LogP1.31
Rot. Bonds6

About N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide

N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide (PubChem CID 164637997) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide.

Molecular Properties

Compound NameN'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide
PubChem CID164637997
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide
SMILESC[C@@H](CNC(=O)CCC(N)=O)c1nc2ccccc2o1
InChIInChI=1S/C14H17N3O3/c1-9(8-16-13(19)7-6-12(15)18)14-17-10-4-2-3-5-11(10)20-14/h2-5,9H,6-8H2,1H3,(H2,15,18)(H,16,19)/t9-/m0/s1
InChIKeyQNTWFFOEZARJDZ-VIFPVBQESA-N
XLogP1.31
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide?
The IUPAC name of N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide (CID 164637997) is N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide.
What is the SMILES notation for N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide?
The canonical SMILES for N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide is C[C@@H](CNC(=O)CCC(N)=O)c1nc2ccccc2o1.
What is the InChIKey of N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide?
The InChIKey is QNTWFFOEZARJDZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(8-16-13(19)7-6-12(15)18)14-17-10-4-2-3-5-11(10)20-14/h2-5,9H,6-8H2,1H3,(H2,15,18)(H,16,19)/t9-/m0/s1.
What are the key properties of N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide?
N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide has a molecular weight of 275.31 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide is sourced from PubChem (CID 164637997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).