4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide

C23H30FN7O2 — CID 123236444

IUPAC4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide
SMILESCC(/N=C/N)=N\c1ccc(C(=O)N(C2CC2)C2CCN(c3nc(C(C)C)no3)CC2)cc1F
InChIInChI=1S/C23H30FN7O2/c1-14(2)21-28-23(33-29-21)30-10-8-18(9-11-30)31(17-5-6-17)22(32)16-4-7-20(19(24)12-16)27-15(3)26-13-25/h4,7,12-14,17-18H,5-6,8-11H2,1-3H3,(H2,25,26,27)
InChIKeyKGZPNIGZMCIYBF-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.64
Rot. Bonds6

About 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide

4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide (PubChem CID 123236444) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide
PubChem CID123236444
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC Name4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide
SMILESCC(/N=C/N)=N\c1ccc(C(=O)N(C2CC2)C2CCN(c3nc(C(C)C)no3)CC2)cc1F
InChIInChI=1S/C23H30FN7O2/c1-14(2)21-28-23(33-29-21)30-10-8-18(9-11-30)31(17-5-6-17)22(32)16-4-7-20(19(24)12-16)27-15(3)26-13-25/h4,7,12-14,17-18H,5-6,8-11H2,1-3H3,(H2,25,26,27)
InChIKeyKGZPNIGZMCIYBF-UHFFFAOYSA-N
XLogP3.64
TPSA113.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-6-(1,3-oxazol-5-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyridine-3-carboxamide
CID 71112581
1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-4-carbaldehyde
CID 86638744
3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
CID 58057719
N-cyclopropyl-5-(2-methylimidazol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide
CID 71112158
cyclohex-3-ene-1-carboxamide;5-piperidin-1-yl-3-propan-2-yl-1,2,4-oxadiazole
CID 160610393
3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
CID 58057736
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
CID 59161816
2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 144535412
3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide
CID 54673791
N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 71657751
5-(4-cyclopropylpiperidin-1-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 70856291
[(2E)-2-(aminomethylidene)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 143923627

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide?
The IUPAC name of 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide (CID 123236444) is 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide is CC(/N=C/N)=N\c1ccc(C(=O)N(C2CC2)C2CCN(c3nc(C(C)C)no3)CC2)cc1F.
What is the InChIKey of 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide?
The InChIKey is KGZPNIGZMCIYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O2/c1-14(2)21-28-23(33-29-21)30-10-8-18(9-11-30)31(17-5-6-17)22(32)16-4-7-20(19(24)12-16)27-15(3)26-13-25/h4,7,12-14,17-18H,5-6,8-11H2,1-3H3,(H2,25,26,27).
What are the key properties of 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide?
4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethylideneamino)ethylideneamino]-N-cyclopropyl-3-fluoro-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 123236444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).