N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide

C20H18F3N5OS — CID 163228919

IUPACN-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide
SMILESO=C(/N=C/C1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1)c1csnn1
InChIInChI=1S/C20H18F3N5OS/c21-20(22,23)18-9-16(14-6-1-2-7-15(14)26-18)25-13-5-3-4-12(8-13)10-24-19(29)17-11-30-28-27-17/h1-2,6-7,9-13H,3-5,8H2,(H,25,26)/b24-10+/t12?,13-/m0/s1
InChIKeyJZKKOEVWMXUPIK-OYNRPVRMSA-N
MW433.46 g/mol
LogP4.99
Rot. Bonds4

About N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide

N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide (PubChem CID 163228919) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide
PubChem CID163228919
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC NameN-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide
SMILESO=C(/N=C/C1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1)c1csnn1
InChIInChI=1S/C20H18F3N5OS/c21-20(22,23)18-9-16(14-6-1-2-7-15(14)26-18)25-13-5-3-4-12(8-13)10-24-19(29)17-11-30-28-27-17/h1-2,6-7,9-13H,3-5,8H2,(H,25,26)/b24-10+/t12?,13-/m0/s1
InChIKeyJZKKOEVWMXUPIK-OYNRPVRMSA-N
XLogP4.99
TPSA80.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine
CID 175434661
cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine
CID 163229626
2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 163228978
3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide
CID 163229545
6-methyl-N-[(1R)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 170249189
N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide
CID 163229649
2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163229648
3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide
CID 163228918
N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 163228892
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 163267387
3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide
CID 163229161
5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide
CID 163229265

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide?
The IUPAC name of N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide (CID 163228919) is N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide is O=C(/N=C/C1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1)c1csnn1.
What is the InChIKey of N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide?
The InChIKey is JZKKOEVWMXUPIK-OYNRPVRMSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c21-20(22,23)18-9-16(14-6-1-2-7-15(14)26-18)25-13-5-3-4-12(8-13)10-24-19(29)17-11-30-28-27-17/h1-2,6-7,9-13H,3-5,8H2,(H,25,26)/b24-10+/t12?,13-/m0/s1.
What are the key properties of N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide?
N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide is sourced from PubChem (CID 163228919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).