N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine

C20H25N5O3S — CID 153382529

IUPACN-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=C)C)CC3)n2)cc1NC1CS(=O)(=O)C1
InChIInChI=1S/C20H25N5O3S/c1-13(2)25-7-5-14(6-8-25)20-23-19(24-28-20)15-3-4-16(10-21)18(9-15)22-17-11-29(26,27)12-17/h3-4,9-10,14,17,21-22H,1,5-8,11-12H2,2H3/b21-10+
InChIKeySPNIRDJYUVRRTK-UFFVCSGVSA-N
MW415.52 g/mol
LogP2.66
Rot. Bonds6

About N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine

N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine (PubChem CID 153382529) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine
PubChem CID153382529
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=C)C)CC3)n2)cc1NC1CS(=O)(=O)C1
InChIInChI=1S/C20H25N5O3S/c1-13(2)25-7-5-14(6-8-25)20-23-19(24-28-20)15-3-4-16(10-21)18(9-15)22-17-11-29(26,27)12-17/h3-4,9-10,14,17,21-22H,1,5-8,11-12H2,2H3/b21-10+
InChIKeySPNIRDJYUVRRTK-UFFVCSGVSA-N
XLogP2.66
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine with MolForge

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Related Compounds

methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439726
N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478223
tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142338179
tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane
CID 142520799
[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone
CID 142338267
(2-fluorophenyl)-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 134478135
3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478623
N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478140
2-methanimidoyl-N-propan-2-yl-5-[3-(1-prop-1-en-2-ylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 142338052
ethane;1-propan-2-yl-7-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydroquinolin-2-one
CID 142520953
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone
CID 142573522

Frequently Asked Questions

What is the IUPAC name of N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine?
The IUPAC name of N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine (CID 153382529) is N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine?
The canonical SMILES for N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine is [H]/N=C/c1ccc(-c2noc(C3CCN(C(=C)C)CC3)n2)cc1NC1CS(=O)(=O)C1.
What is the InChIKey of N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine?
The InChIKey is SPNIRDJYUVRRTK-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-13(2)25-7-5-14(6-8-25)20-23-19(24-28-20)15-3-4-16(10-21)18(9-15)22-17-11-29(26,27)12-17/h3-4,9-10,14,17,21-22H,1,5-8,11-12H2,2H3/b21-10+.
What are the key properties of N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine?
N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine has a molecular weight of 415.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine is sourced from PubChem (CID 153382529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).