3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide

C22H23ClN4O3 — CID 24819236

IUPAC3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide
SMILESNC(=O)CCN1CCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1
InChIInChI=1S/C22H23ClN4O3/c23-17-3-1-2-15(12-17)13-21-25-18-5-4-16(14-19(18)30-21)22(29)27-10-8-26(9-11-27)7-6-20(24)28/h1-5,12,14H,6-11,13H2,(H2,24,28)
InChIKeyHGARMFCVRVDVNB-UHFFFAOYSA-N
MW426.90 g/mol
LogP2.71
Rot. Bonds6

About 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide

3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide (PubChem CID 24819236) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide
PubChem CID24819236
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide
SMILESNC(=O)CCN1CCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1
InChIInChI=1S/C22H23ClN4O3/c23-17-3-1-2-15(12-17)13-21-25-18-5-4-16(14-19(18)30-21)22(29)27-10-8-26(9-11-27)7-6-20(24)28/h1-5,12,14H,6-11,13H2,(H2,24,28)
InChIKeyHGARMFCVRVDVNB-UHFFFAOYSA-N
XLogP2.71
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide (CID 24819236) is 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide is NC(=O)CCN1CCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1.
What is the InChIKey of 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide?
The InChIKey is HGARMFCVRVDVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c23-17-3-1-2-15(12-17)13-21-25-18-5-4-16(14-19(18)30-21)22(29)27-10-8-26(9-11-27)7-6-20(24)28/h1-5,12,14H,6-11,13H2,(H2,24,28).
What are the key properties of 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide?
3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide has a molecular weight of 426.90 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 24819236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).