4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane

C23H33N5O3S — CID 142338269

IUPAC4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.[H]/N=C/c1ccc(-c2nsc(C3CCN(C=O)CC3)n2)cc1NC1COC1
InChIInChI=1S/C18H21N5O2S.C5H12O/c19-8-14-2-1-13(7-16(14)20-15-9-25-10-15)17-21-18(26-22-17)12-3-5-23(11-24)6-4-12;1-5(2,3)6-4/h1-2,7-8,11-12,15,19-20H,3-6,9-10H2;1-4H3/b19-8+;
InChIKeyVHHCPJMZSPGTIX-BTSUEJIHSA-N
MW459.62 g/mol
LogP3.78
Rot. Bonds6

About 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane

4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane (PubChem CID 142338269) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane
PubChem CID142338269
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.[H]/N=C/c1ccc(-c2nsc(C3CCN(C=O)CC3)n2)cc1NC1COC1
InChIInChI=1S/C18H21N5O2S.C5H12O/c19-8-14-2-1-13(7-16(14)20-15-9-25-10-15)17-21-18(26-22-17)12-3-5-23(11-24)6-4-12;1-5(2,3)6-4/h1-2,7-8,11-12,15,19-20H,3-6,9-10H2;1-4H3/b19-8+;
InChIKeyVHHCPJMZSPGTIX-BTSUEJIHSA-N
XLogP3.78
TPSA100.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
CID 142338268
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
(1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 142520861
[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone
CID 142573522
tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142338179
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
methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439726
methoxymethane;4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 142573619
4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
CID 145062296
(2-fluorophenyl)-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 134478135
[4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
CID 142573868

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane?
The IUPAC name of 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane (CID 142338269) is 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane.
What is the SMILES notation for 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane?
The canonical SMILES for 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane is COC(C)(C)C.[H]/N=C/c1ccc(-c2nsc(C3CCN(C=O)CC3)n2)cc1NC1COC1.
What is the InChIKey of 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane?
The InChIKey is VHHCPJMZSPGTIX-BTSUEJIHSA-N. The full InChI is InChI=1S/C18H21N5O2S.C5H12O/c19-8-14-2-1-13(7-16(14)20-15-9-25-10-15)17-21-18(26-22-17)12-3-5-23(11-24)6-4-12;1-5(2,3)6-4/h1-2,7-8,11-12,15,19-20H,3-6,9-10H2;1-4H3/b19-8+;.
What are the key properties of 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane?
4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane has a molecular weight of 459.62 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-thiadiazol-5-yl]piperidine-1-carbaldehyde;2-methoxy-2-methylpropane is sourced from PubChem (CID 142338269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).