[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C21H22ClN3O3 — CID 70310731

IUPAC[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C21H22ClN3O3/c1-27-13-17-6-3-9-25(17)20(26)15-7-8-19-18(11-15)24-21(28-19)23-12-14-4-2-5-16(22)10-14/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyQAFGAWTUBCECBT-KRWDZBQOSA-N
MW399.88 g/mol
LogP4.34
Rot. Bonds6

About [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70310731) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70310731
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C21H22ClN3O3/c1-27-13-17-6-3-9-25(17)20(26)15-7-8-19-18(11-15)24-21(28-19)23-12-14-4-2-5-16(22)10-14/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyQAFGAWTUBCECBT-KRWDZBQOSA-N
XLogP4.34
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 70310731) is [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1CCCN1C(=O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QAFGAWTUBCECBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-27-13-17-6-3-9-25(17)20(26)15-7-8-19-18(11-15)24-21(28-19)23-12-14-4-2-5-16(22)10-14/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 399.88 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70310731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).