N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide

C16H21N5O2 — CID 171108414

IUPACN-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide
SMILESNC(N)=NCCCCCNC(=O)c1nocc1-c1ccccc1
InChIInChI=1S/C16H21N5O2/c17-16(18)20-10-6-2-5-9-19-15(22)14-13(11-23-21-14)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,19,22)(H4,17,18,20)
InChIKeyLXENEWIBIREOJK-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.52
Rot. Bonds8

About N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide

N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 171108414) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide
PubChem CID171108414
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide
SMILESNC(N)=NCCCCCNC(=O)c1nocc1-c1ccccc1
InChIInChI=1S/C16H21N5O2/c17-16(18)20-10-6-2-5-9-19-15(22)14-13(11-23-21-14)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,19,22)(H4,17,18,20)
InChIKeyLXENEWIBIREOJK-UHFFFAOYSA-N
XLogP1.52
TPSA119.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide (CID 171108414) is N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide is NC(N)=NCCCCCNC(=O)c1nocc1-c1ccccc1.
What is the InChIKey of N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is LXENEWIBIREOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c17-16(18)20-10-6-2-5-9-19-15(22)14-13(11-23-21-14)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,19,22)(H4,17,18,20).
What are the key properties of N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide?
N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)pentyl]-4-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 171108414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).