ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate

C17H28N6O4 — CID 3836348

IUPACethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate
SMILESCCOC(=O)C(CCCN=C(N)N)NC(=O)c1coc(C2CCCNC2)n1
InChIInChI=1S/C17H28N6O4/c1-2-26-16(25)12(6-4-8-21-17(18)19)22-14(24)13-10-27-15(23-13)11-5-3-7-20-9-11/h10-12,20H,2-9H2,1H3,(H,22,24)(H4,18,19,21)
InChIKeyBIKSVXLXDVFBKD-UHFFFAOYSA-N
MW380.45 g/mol
LogP-0.14
Rot. Bonds9

About ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate

ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate (PubChem CID 3836348) has the molecular formula C17H28N6O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate
PubChem CID3836348
Molecular FormulaC17H28N6O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Nameethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate
SMILESCCOC(=O)C(CCCN=C(N)N)NC(=O)c1coc(C2CCCNC2)n1
InChIInChI=1S/C17H28N6O4/c1-2-26-16(25)12(6-4-8-21-17(18)19)22-14(24)13-10-27-15(23-13)11-5-3-7-20-9-11/h10-12,20H,2-9H2,1H3,(H,22,24)(H4,18,19,21)
InChIKeyBIKSVXLXDVFBKD-UHFFFAOYSA-N
XLogP-0.14
TPSA157.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate?
The IUPAC name of ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate (CID 3836348) is ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate.
What is the SMILES notation for ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate?
The canonical SMILES for ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate is CCOC(=O)C(CCCN=C(N)N)NC(=O)c1coc(C2CCCNC2)n1.
What is the InChIKey of ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate?
The InChIKey is BIKSVXLXDVFBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O4/c1-2-26-16(25)12(6-4-8-21-17(18)19)22-14(24)13-10-27-15(23-13)11-5-3-7-20-9-11/h10-12,20H,2-9H2,1H3,(H,22,24)(H4,18,19,21).
What are the key properties of ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate?
ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate has a molecular weight of 380.45 g/mol, XLogP of -0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate is sourced from PubChem (CID 3836348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).