1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea

C23H23Cl3N4O3 — CID 69058605

IUPAC1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea
SMILESO=C(NCc1cc(-c2ccc(Cl)cc2)no1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C23H23Cl3N4O3/c24-17-4-2-16(3-5-17)22-10-18(33-29-22)11-27-23(31)28-12-19-14-30(7-8-32-19)13-15-1-6-20(25)21(26)9-15/h1-6,9-10,19H,7-8,11-14H2,(H2,27,28,31)/t19-/m0/s1
InChIKeyKMAFRTKBDGSAJJ-IBGZPJMESA-N
MW509.82 g/mol
LogP5.00
Rot. Bonds7

About 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea

1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea (PubChem CID 69058605) has the molecular formula C23H23Cl3N4O3 and a molecular weight of 509.82 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea
PubChem CID69058605
Molecular FormulaC23H23Cl3N4O3
Molecular Weight509.82 g/mol
Exact Mass508.08
IUPAC Name1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea
SMILESO=C(NCc1cc(-c2ccc(Cl)cc2)no1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C23H23Cl3N4O3/c24-17-4-2-16(3-5-17)22-10-18(33-29-22)11-27-23(31)28-12-19-14-30(7-8-32-19)13-15-1-6-20(25)21(26)9-15/h1-6,9-10,19H,7-8,11-14H2,(H2,27,28,31)/t19-/m0/s1
InChIKeyKMAFRTKBDGSAJJ-IBGZPJMESA-N
XLogP5.00
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea (CID 69058605) is 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea is O=C(NCc1cc(-c2ccc(Cl)cc2)no1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea?
The InChIKey is KMAFRTKBDGSAJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23Cl3N4O3/c24-17-4-2-16(3-5-17)22-10-18(33-29-22)11-27-23(31)28-12-19-14-30(7-8-32-19)13-15-1-6-20(25)21(26)9-15/h1-6,9-10,19H,7-8,11-14H2,(H2,27,28,31)/t19-/m0/s1.
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea?
1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea has a molecular weight of 509.82 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea is sourced from PubChem (CID 69058605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).