methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde

C30H34F3N7O3S — CID 144878431

IUPACmethylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde
SMILESC=N/N=C(\SCNC)C1CCCN(c2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nc2)C1.O=CCc1ccccn1
InChIInChI=1S/C23H27F3N6O2S.C7H7NO/c1-27-15-35-22(31-28-2)17-6-4-10-32(14-17)18-8-9-20(29-13-18)30-21(33)12-16-5-3-7-19(11-16)34-23(24,25)26;9-6-4-7-3-1-2-5-8-7/h3,5,7-9,11,13,17,27H,2,4,6,10,12,14-15H2,1H3,(H,29,30,33);1-3,5-6H,4H2/b31-22-;
InChIKeyLZVIAHXNLNKUGP-MZZNYRAWSA-N
MW629.71 g/mol
LogP5.12
Rot. Bonds11

About methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde

methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde (PubChem CID 144878431) has the molecular formula C30H34F3N7O3S and a molecular weight of 629.71 g/mol. Its IUPAC name is methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde.

Molecular Properties

Compound Namemethylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde
PubChem CID144878431
Molecular FormulaC30H34F3N7O3S
Molecular Weight629.71 g/mol
Exact Mass629.24
IUPAC Namemethylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde
SMILESC=N/N=C(\SCNC)C1CCCN(c2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nc2)C1.O=CCc1ccccn1
InChIInChI=1S/C23H27F3N6O2S.C7H7NO/c1-27-15-35-22(31-28-2)17-6-4-10-32(14-17)18-8-9-20(29-13-18)30-21(33)12-16-5-3-7-19(11-16)34-23(24,25)26;9-6-4-7-3-1-2-5-8-7/h3,5,7-9,11,13,17,27H,2,4,6,10,12,14-15H2,1H3,(H,29,30,33);1-3,5-6H,4H2/b31-22-;
InChIKeyLZVIAHXNLNKUGP-MZZNYRAWSA-N
XLogP5.12
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde with MolForge

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Related Compounds

1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
CID 118212046
N-[5-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118212061
N-[6-[1-[5-(2-oxo-3-pyridin-2-ylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 147585160
3-[1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]ethyl]cyclohexane-1-carboxylic acid
CID 123263927
2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate
CID 144630881
N-[6-[1-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 121256470
2-[3-(trifluoromethoxy)phenyl]-N-[6-[3-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 123193328
N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-pyridinyl]-2-pyridin-2-ylacetamide
CID 118219077
N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 146606324
(3S)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53495177
N-[5-[(3-cyanocyclobutyl)methyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118211050
(3S)-1-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 97110435

Frequently Asked Questions

What is the IUPAC name of methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde?
The IUPAC name of methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde (CID 144878431) is methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde.
What is the SMILES notation for methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde?
The canonical SMILES for methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde is C=N/N=C(\SCNC)C1CCCN(c2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nc2)C1.O=CCc1ccccn1.
What is the InChIKey of methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde?
The InChIKey is LZVIAHXNLNKUGP-MZZNYRAWSA-N. The full InChI is InChI=1S/C23H27F3N6O2S.C7H7NO/c1-27-15-35-22(31-28-2)17-6-4-10-32(14-17)18-8-9-20(29-13-18)30-21(33)12-16-5-3-7-19(11-16)34-23(24,25)26;9-6-4-7-3-1-2-5-8-7/h3,5,7-9,11,13,17,27H,2,4,6,10,12,14-15H2,1H3,(H,29,30,33);1-3,5-6H,4H2/b31-22-;.
What are the key properties of methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde?
methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde has a molecular weight of 629.71 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methylaminomethyl (3Z)-N-(methylideneamino)-1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-3-carboximidothioate;2-pyridin-2-ylacetaldehyde is sourced from PubChem (CID 144878431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).