N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide

C21H21ClN4O4S — CID 647111

IUPACN-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC
InChIInChI=1S/C21H21ClN4O4S/c1-3-19(28)24-16-9-4-13(10-18(16)29-2)17(27)12-31-21-26-25-20(30-21)11-23-15-7-5-14(22)6-8-15/h4-10,23H,3,11-12H2,1-2H3,(H,24,28)
InChIKeyDINJCAHKPNTWPU-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.67
Rot. Bonds10

About N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide

N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide (PubChem CID 647111) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
PubChem CID647111
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC NameN-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC
InChIInChI=1S/C21H21ClN4O4S/c1-3-19(28)24-16-9-4-13(10-18(16)29-2)17(27)12-31-21-26-25-20(30-21)11-23-15-7-5-14(22)6-8-15/h4-10,23H,3,11-12H2,1-2H3,(H,24,28)
InChIKeyDINJCAHKPNTWPU-UHFFFAOYSA-N
XLogP4.67
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The IUPAC name of N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide (CID 647111) is N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The canonical SMILES for N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC.
What is the InChIKey of N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The InChIKey is DINJCAHKPNTWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-3-19(28)24-16-9-4-13(10-18(16)29-2)17(27)12-31-21-26-25-20(30-21)11-23-15-7-5-14(22)6-8-15/h4-10,23H,3,11-12H2,1-2H3,(H,24,28).
What are the key properties of N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide has a molecular weight of 460.94 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 647111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).