4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide

C29H31ClN4O5 — CID 71133569

IUPAC4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
SMILESCN(C(=O)CN1C(=O)OC2=CC=C(Cl)CC21)C(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C29H31ClN4O5/c1-32(27(35)18-34-24-16-23(30)10-11-26(24)39-29(34)37)25(17-33-12-14-38-15-13-33)21-6-2-19(3-7-21)20-4-8-22(9-5-20)28(31)36/h2-11,24-25H,12-18H2,1H3,(H2,31,36)
InChIKeyCBNDVDACZZFOON-UHFFFAOYSA-N
MW551.04 g/mol
LogP3.52
Rot. Bonds8

About 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide

4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide (PubChem CID 71133569) has the molecular formula C29H31ClN4O5 and a molecular weight of 551.04 g/mol. Its IUPAC name is 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
PubChem CID71133569
Molecular FormulaC29H31ClN4O5
Molecular Weight551.04 g/mol
Exact Mass550.20
IUPAC Name4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
SMILESCN(C(=O)CN1C(=O)OC2=CC=C(Cl)CC21)C(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C29H31ClN4O5/c1-32(27(35)18-34-24-16-23(30)10-11-26(24)39-29(34)37)25(17-33-12-14-38-15-13-33)21-6-2-19(3-7-21)20-4-8-22(9-5-20)28(31)36/h2-11,24-25H,12-18H2,1H3,(H2,31,36)
InChIKeyCBNDVDACZZFOON-UHFFFAOYSA-N
XLogP3.52
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.04
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The IUPAC name of 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide (CID 71133569) is 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide is CN(C(=O)CN1C(=O)OC2=CC=C(Cl)CC21)C(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The InChIKey is CBNDVDACZZFOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5/c1-32(27(35)18-34-24-16-23(30)10-11-26(24)39-29(34)37)25(17-33-12-14-38-15-13-33)21-6-2-19(3-7-21)20-4-8-22(9-5-20)28(31)36/h2-11,24-25H,12-18H2,1H3,(H2,31,36).
What are the key properties of 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide?
4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide has a molecular weight of 551.04 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide is sourced from PubChem (CID 71133569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).