N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide

C23H30ClN7O2 — CID 172986304

IUPACN'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide
SMILESC=NN(Cc1cc(Cl)ccc1/C=C/C(=O)N1CCCC(c2nc(C(C)C)no2)C1)/N=C(/C)N
InChIInChI=1S/C23H30ClN7O2/c1-15(2)22-27-23(33-29-22)18-6-5-11-30(13-18)21(32)10-8-17-7-9-20(24)12-19(17)14-31(26-4)28-16(3)25/h7-10,12,15,18H,4-6,11,13-14H2,1-3H3,(H2,25,28)/b10-8+
InChIKeyVWZOJSHBALVAFI-CSKARUKUSA-N
MW471.99 g/mol
LogP3.98
Rot. Bonds8

About N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide

N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide (PubChem CID 172986304) has the molecular formula C23H30ClN7O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide.

Molecular Properties

Compound NameN'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide
PubChem CID172986304
Molecular FormulaC23H30ClN7O2
Molecular Weight471.99 g/mol
Exact Mass471.21
IUPAC NameN'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide
SMILESC=NN(Cc1cc(Cl)ccc1/C=C/C(=O)N1CCCC(c2nc(C(C)C)no2)C1)/N=C(/C)N
InChIInChI=1S/C23H30ClN7O2/c1-15(2)22-27-23(33-29-22)18-6-5-11-30(13-18)21(32)10-8-17-7-9-20(24)12-19(17)14-31(26-4)28-16(3)25/h7-10,12,15,18H,4-6,11,13-14H2,1-3H3,(H2,25,28)/b10-8+
InChIKeyVWZOJSHBALVAFI-CSKARUKUSA-N
XLogP3.98
TPSA113.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984717
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one
CID 121098519
3-phenyl-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75765861
[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 97133718
[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97190483
1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine
CID 138631946
[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 56686165
1-ethyl-4-[2-oxo-2-[(3R)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]piperazine-2,3-dione
CID 97274319
5-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 90649325
(E)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699
[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(3-pyridin-2-ylphenyl)methanone
CID 125173165
3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 55885835

Frequently Asked Questions

What is the IUPAC name of N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide?
The IUPAC name of N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide (CID 172986304) is N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide.
What is the SMILES notation for N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide?
The canonical SMILES for N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide is C=NN(Cc1cc(Cl)ccc1/C=C/C(=O)N1CCCC(c2nc(C(C)C)no2)C1)/N=C(/C)N.
What is the InChIKey of N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide?
The InChIKey is VWZOJSHBALVAFI-CSKARUKUSA-N. The full InChI is InChI=1S/C23H30ClN7O2/c1-15(2)22-27-23(33-29-22)18-6-5-11-30(13-18)21(32)10-8-17-7-9-20(24)12-19(17)14-31(26-4)28-16(3)25/h7-10,12,15,18H,4-6,11,13-14H2,1-3H3,(H2,25,28)/b10-8+.
What are the key properties of N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide?
N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide has a molecular weight of 471.99 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-chloro-2-[(E)-3-oxo-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-1-enyl]phenyl]methyl-(methylideneamino)amino]ethanimidamide is sourced from PubChem (CID 172986304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).