3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide

C36H43N7O4 — CID 171768055

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCOc2ccc(CCc3nc4cc(-c5c(C)noc5C)ccc4n3CCN3CCOCC3)cc2)N=N1
InChIInChI=1S/C36H43N7O4/c1-4-5-15-36(40-41-36)16-14-34(44)37-17-22-46-30-10-6-28(7-11-30)8-13-33-38-31-25-29(35-26(2)39-47-27(35)3)9-12-32(31)43(33)19-18-42-20-23-45-24-21-42/h1,6-7,9-12,25H,5,8,13-24H2,2-3H3,(H,37,44)
InChIKeyIAIKDWJJUWRWDZ-UHFFFAOYSA-N
MW637.79 g/mol
LogP5.28
Rot. Bonds16

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide (PubChem CID 171768055) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide
PubChem CID171768055
Molecular FormulaC36H43N7O4
Molecular Weight637.79 g/mol
Exact Mass637.34
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCOc2ccc(CCc3nc4cc(-c5c(C)noc5C)ccc4n3CCN3CCOCC3)cc2)N=N1
InChIInChI=1S/C36H43N7O4/c1-4-5-15-36(40-41-36)16-14-34(44)37-17-22-46-30-10-6-28(7-11-30)8-13-33-38-31-25-29(35-26(2)39-47-27(35)3)9-12-32(31)43(33)19-18-42-20-23-45-24-21-42/h1,6-7,9-12,25H,5,8,13-24H2,2-3H3,(H,37,44)
InChIKeyIAIKDWJJUWRWDZ-UHFFFAOYSA-N
XLogP5.28
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide (CID 171768055) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide is C#CCCC1(CCC(=O)NCCOc2ccc(CCc3nc4cc(-c5c(C)noc5C)ccc4n3CCN3CCOCC3)cc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide?
The InChIKey is IAIKDWJJUWRWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O4/c1-4-5-15-36(40-41-36)16-14-34(44)37-17-22-46-30-10-6-28(7-11-30)8-13-33-38-31-25-29(35-26(2)39-47-27(35)3)9-12-32(31)43(33)19-18-42-20-23-45-24-21-42/h1,6-7,9-12,25H,5,8,13-24H2,2-3H3,(H,37,44).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide has a molecular weight of 637.79 g/mol, XLogP of 5.28, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide is sourced from PubChem (CID 171768055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).