(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide

C19H20ClN3O4 — CID 47018887

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide
SMILESCc1nc(C2(NC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)CCCCC2)no1
InChIInChI=1S/C19H20ClN3O4/c1-12-21-18(23-27-12)19(7-3-2-4-8-19)22-16(24)6-5-13-9-14(20)17-15(10-13)25-11-26-17/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,22,24)/b6-5+
InChIKeyOWTJCBSQKULBTO-AATRIKPKSA-N
MW389.84 g/mol
LogP3.75
Rot. Bonds4

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide (PubChem CID 47018887) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide
PubChem CID47018887
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide
SMILESCc1nc(C2(NC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)CCCCC2)no1
InChIInChI=1S/C19H20ClN3O4/c1-12-21-18(23-27-12)19(7-3-2-4-8-19)22-16(24)6-5-13-9-14(20)17-15(10-13)25-11-26-17/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,22,24)/b6-5+
InChIKeyOWTJCBSQKULBTO-AATRIKPKSA-N
XLogP3.75
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-naphthalen-1-ylprop-2-enamide
CID 31164473
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 103598328
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
2-(4-chlorophenyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
CID 71896477
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934
ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 55492639
2-(methylamino)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]acetamide
CID 119701756

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide (CID 47018887) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide is Cc1nc(C2(NC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)CCCCC2)no1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide?
The InChIKey is OWTJCBSQKULBTO-AATRIKPKSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-12-21-18(23-27-12)19(7-3-2-4-8-19)22-16(24)6-5-13-9-14(20)17-15(10-13)25-11-26-17/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,22,24)/b6-5+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide has a molecular weight of 389.84 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 47018887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).