2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide

C23H23ClN6O2S — CID 171587910

IUPAC2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide
SMILESN#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2cc(C3CC(N)C3)ccc2Cl)cc1
InChIInChI=1S/C23H23ClN6O2S/c24-19-6-5-16(17-7-18(26)8-17)9-20(19)33-13-22(31)30(12-21-28-29-23(27)32-21)11-15-3-1-14(10-25)2-4-15/h1-6,9,17-18H,7-8,11-13,26H2,(H2,27,29)
InChIKeyHKLHGLTXLGALPZ-UHFFFAOYSA-N
MW483.00 g/mol
LogP3.70
Rot. Bonds8

About 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide

2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide (PubChem CID 171587910) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide
PubChem CID171587910
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide
SMILESN#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2cc(C3CC(N)C3)ccc2Cl)cc1
InChIInChI=1S/C23H23ClN6O2S/c24-19-6-5-16(17-7-18(26)8-17)9-20(19)33-13-22(31)30(12-21-28-29-23(27)32-21)11-15-3-1-14(10-25)2-4-15/h1-6,9,17-18H,7-8,11-13,26H2,(H2,27,29)
InChIKeyHKLHGLTXLGALPZ-UHFFFAOYSA-N
XLogP3.70
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide?
The IUPAC name of 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide (CID 171587910) is 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide is N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2cc(C3CC(N)C3)ccc2Cl)cc1.
What is the InChIKey of 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide?
The InChIKey is HKLHGLTXLGALPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c24-19-6-5-16(17-7-18(26)8-17)9-20(19)33-13-22(31)30(12-21-28-29-23(27)32-21)11-15-3-1-14(10-25)2-4-15/h1-6,9,17-18H,7-8,11-13,26H2,(H2,27,29).
What are the key properties of 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide?
2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide has a molecular weight of 483.00 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-aminocyclobutyl)-2-chlorophenyl]sulfanyl-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-cyanophenyl)methyl]acetamide is sourced from PubChem (CID 171587910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).