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

C24H26Cl2N4O4 — CID 69058634

IUPAC1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea
SMILESCOc1ccc(-c2cc(CNC(=O)NC[C@H]3CN(Cc4ccc(Cl)c(Cl)c4)CCO3)on2)cc1
InChIInChI=1S/C24H26Cl2N4O4/c1-32-18-5-3-17(4-6-18)23-11-19(34-29-23)12-27-24(31)28-13-20-15-30(8-9-33-20)14-16-2-7-21(25)22(26)10-16/h2-7,10-11,20H,8-9,12-15H2,1H3,(H2,27,28,31)/t20-/m0/s1
InChIKeyJLJGCRRYIYNEQJ-FQEVSTJZSA-N
MW505.40 g/mol
LogP4.36
Rot. Bonds8

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

1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea (PubChem CID 69058634) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea
PubChem CID69058634
Molecular FormulaC24H26Cl2N4O4
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Name1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea
SMILESCOc1ccc(-c2cc(CNC(=O)NC[C@H]3CN(Cc4ccc(Cl)c(Cl)c4)CCO3)on2)cc1
InChIInChI=1S/C24H26Cl2N4O4/c1-32-18-5-3-17(4-6-18)23-11-19(34-29-23)12-27-24(31)28-13-20-15-30(8-9-33-20)14-16-2-7-21(25)22(26)10-16/h2-7,10-11,20H,8-9,12-15H2,1H3,(H2,27,28,31)/t20-/m0/s1
InChIKeyJLJGCRRYIYNEQJ-FQEVSTJZSA-N
XLogP4.36
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 140159557
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CID 177721325
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CID 1480150
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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea (CID 69058634) is 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea is COc1ccc(-c2cc(CNC(=O)NC[C@H]3CN(Cc4ccc(Cl)c(Cl)c4)CCO3)on2)cc1.
What is the InChIKey of 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is JLJGCRRYIYNEQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-32-18-5-3-17(4-6-18)23-11-19(34-29-23)12-27-24(31)28-13-20-15-30(8-9-33-20)14-16-2-7-21(25)22(26)10-16/h2-7,10-11,20H,8-9,12-15H2,1H3,(H2,27,28,31)/t20-/m0/s1.
What are the key properties of 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea?
1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 505.40 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 69058634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).