5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one

C27H29ClN8O3 — CID 89219999

IUPAC5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one
SMILESC=C/C=C\c1c(N)[nH]c(=O)n1C1CCN(C(=O)Cc2nnc(-c3cc(Cl)cc(-c4cn(C)c(C)n4)c3)o2)CC1
InChIInChI=1S/C27H29ClN8O3/c1-4-5-6-22-25(29)31-27(38)36(22)20-7-9-35(10-8-20)24(37)14-23-32-33-26(39-23)18-11-17(12-19(28)13-18)21-15-34(3)16(2)30-21/h4-6,11-13,15,20H,1,7-10,14,29H2,2-3H3,(H,31,38)/b6-5-
InChIKeyDIOHRMLSYLJYQO-WAYWQWQTSA-N
MW549.04 g/mol
LogP3.78
Rot. Bonds7

About 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one

5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one (PubChem CID 89219999) has the molecular formula C27H29ClN8O3 and a molecular weight of 549.04 g/mol. Its IUPAC name is 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one
PubChem CID89219999
Molecular FormulaC27H29ClN8O3
Molecular Weight549.04 g/mol
Exact Mass548.21
IUPAC Name5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one
SMILESC=C/C=C\c1c(N)[nH]c(=O)n1C1CCN(C(=O)Cc2nnc(-c3cc(Cl)cc(-c4cn(C)c(C)n4)c3)o2)CC1
InChIInChI=1S/C27H29ClN8O3/c1-4-5-6-22-25(29)31-27(38)36(22)20-7-9-35(10-8-20)24(37)14-23-32-33-26(39-23)18-11-17(12-19(28)13-18)21-15-34(3)16(2)30-21/h4-6,11-13,15,20H,1,7-10,14,29H2,2-3H3,(H,31,38)/b6-5-
InChIKeyDIOHRMLSYLJYQO-WAYWQWQTSA-N
XLogP3.78
TPSA140.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.04
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one?
The IUPAC name of 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one (CID 89219999) is 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one?
The canonical SMILES for 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one is C=C/C=C\c1c(N)[nH]c(=O)n1C1CCN(C(=O)Cc2nnc(-c3cc(Cl)cc(-c4cn(C)c(C)n4)c3)o2)CC1.
What is the InChIKey of 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one?
The InChIKey is DIOHRMLSYLJYQO-WAYWQWQTSA-N. The full InChI is InChI=1S/C27H29ClN8O3/c1-4-5-6-22-25(29)31-27(38)36(22)20-7-9-35(10-8-20)24(37)14-23-32-33-26(39-23)18-11-17(12-19(28)13-18)21-15-34(3)16(2)30-21/h4-6,11-13,15,20H,1,7-10,14,29H2,2-3H3,(H,31,38)/b6-5-.
What are the key properties of 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one?
5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one has a molecular weight of 549.04 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(1Z)-buta-1,3-dienyl]-3-[1-[2-[5-[3-chloro-5-(1,2-dimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-1H-imidazol-2-one is sourced from PubChem (CID 89219999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).