N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide

C13H20N4O3 — CID 79237806

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
SMILESCc1noc(C)c1CNC(=O)C1(C(N)=NO)CCCC1
InChIInChI=1S/C13H20N4O3/c1-8-10(9(2)20-17-8)7-15-12(18)13(11(14)16-19)5-3-4-6-13/h19H,3-7H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyMOLZVZKWLCDUBR-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.21
Rot. Bonds4

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide (PubChem CID 79237806) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
PubChem CID79237806
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
SMILESCc1noc(C)c1CNC(=O)C1(C(N)=NO)CCCC1
InChIInChI=1S/C13H20N4O3/c1-8-10(9(2)20-17-8)7-15-12(18)13(11(14)16-19)5-3-4-6-13/h19H,3-7H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyMOLZVZKWLCDUBR-UHFFFAOYSA-N
XLogP1.21
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 106375738
1-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]cyclobutane-1-carboxamide
CID 81168317
1-(N'-hydroxycarbamimidoyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 79234525
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
CID 76993739
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 76932956
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 106375673
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
4-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]oxane-4-carboxamide
CID 76927078
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 77061712
1-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434434
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 79236791
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
CID 80597123

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide (CID 79237806) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide is Cc1noc(C)c1CNC(=O)C1(C(N)=NO)CCCC1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide?
The InChIKey is MOLZVZKWLCDUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8-10(9(2)20-17-8)7-15-12(18)13(11(14)16-19)5-3-4-6-13/h19H,3-7H2,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 79237806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).