4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide

C17H22N6O3 — CID 178156659

IUPAC4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCCCNC(=O)Nc1ccc(C2CC2)cc1
InChIInChI=1S/C17H22N6O3/c18-15-14(22-26-23-15)16(24)19-9-1-2-10-20-17(25)21-13-7-5-12(6-8-13)11-3-4-11/h5-8,11H,1-4,9-10H2,(H2,18,23)(H,19,24)(H2,20,21,25)
InChIKeyMPZQQGUQKIBLEA-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.86
Rot. Bonds8

About 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 178156659) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID178156659
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCCCNC(=O)Nc1ccc(C2CC2)cc1
InChIInChI=1S/C17H22N6O3/c18-15-14(22-26-23-15)16(24)19-9-1-2-10-20-17(25)21-13-7-5-12(6-8-13)11-3-4-11/h5-8,11H,1-4,9-10H2,(H2,18,23)(H,19,24)(H2,20,21,25)
InChIKeyMPZQQGUQKIBLEA-UHFFFAOYSA-N
XLogP1.86
TPSA135.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide (CID 178156659) is 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCCCNC(=O)Nc1ccc(C2CC2)cc1.
What is the InChIKey of 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is MPZQQGUQKIBLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c18-15-14(22-26-23-15)16(24)19-9-1-2-10-20-17(25)21-13-7-5-12(6-8-13)11-3-4-11/h5-8,11H,1-4,9-10H2,(H2,18,23)(H,19,24)(H2,20,21,25).
What are the key properties of 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 178156659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).