2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid

C20H18Cl2N4O4 — CID 135239017

IUPAC2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(C[C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18Cl2N4O4/c21-13-3-1-12(2-4-13)9-16(10-17-25-26-18(30-17)11-19(27)28)24-20(29)23-15-7-5-14(22)6-8-15/h1-8,16H,9-11H2,(H,27,28)(H2,23,24,29)/t16-/m0/s1
InChIKeyVGNHZLDOYXIHQG-INIZCTEOSA-N
MW449.29 g/mol
LogP3.98
Rot. Bonds8

About 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 135239017) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID135239017
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(C[C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18Cl2N4O4/c21-13-3-1-12(2-4-13)9-16(10-17-25-26-18(30-17)11-19(27)28)24-20(29)23-15-7-5-14(22)6-8-15/h1-8,16H,9-11H2,(H,27,28)(H2,23,24,29)/t16-/m0/s1
InChIKeyVGNHZLDOYXIHQG-INIZCTEOSA-N
XLogP3.98
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-[(1S)-2-(4-cyanophenyl)-1-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]ethyl]urea
CID 135238959
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903
2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 135238910
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122077963
1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
CID 135238844
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide
CID 135238869
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
methyl 5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pentanoate
CID 69428404
2-(5-chloro-1,3,4-oxadiazol-2-yl)acetic acid
CID 83873114
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-pyridin-4-ylphenyl)urea
CID 70681396

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 135239017) is 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid is O=C(O)Cc1nnc(C[C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is VGNHZLDOYXIHQG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c21-13-3-1-12(2-4-13)9-16(10-17-25-26-18(30-17)11-19(27)28)24-20(29)23-15-7-5-14(22)6-8-15/h1-8,16H,9-11H2,(H,27,28)(H2,23,24,29)/t16-/m0/s1.
What are the key properties of 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 449.29 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 135239017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).