2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide

C19H24F2N6O2 — CID 167286862

IUPAC2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(NC(=O)C(c2ccc(/C(N)=N/N(C)N)cc2)C2CCC(F)(F)C2)on1
InChIInChI=1S/C19H24F2N6O2/c1-11-9-15(29-26-11)24-18(28)16(14-7-8-19(20,21)10-14)12-3-5-13(6-4-12)17(22)25-27(2)23/h3-6,9,14,16H,7-8,10,23H2,1-2H3,(H2,22,25)(H,24,28)
InChIKeyLHMGQSRINCKAEE-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide

2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 167286862) has the molecular formula C19H24F2N6O2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID167286862
Molecular FormulaC19H24F2N6O2
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(NC(=O)C(c2ccc(/C(N)=N/N(C)N)cc2)C2CCC(F)(F)C2)on1
InChIInChI=1S/C19H24F2N6O2/c1-11-9-15(29-26-11)24-18(28)16(14-7-8-19(20,21)10-14)12-3-5-13(6-4-12)17(22)25-27(2)23/h3-6,9,14,16H,7-8,10,23H2,1-2H3,(H2,22,25)(H,24,28)
InChIKeyLHMGQSRINCKAEE-UHFFFAOYSA-N
XLogP2.57
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 167286862) is 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide is Cc1cc(NC(=O)C(c2ccc(/C(N)=N/N(C)N)cc2)C2CCC(F)(F)C2)on1.
What is the InChIKey of 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is LHMGQSRINCKAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6O2/c1-11-9-15(29-26-11)24-18(28)16(14-7-8-19(20,21)10-14)12-3-5-13(6-4-12)17(22)25-27(2)23/h3-6,9,14,16H,7-8,10,23H2,1-2H3,(H2,22,25)(H,24,28).
What are the key properties of 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 406.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 167286862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).