N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide

C24H32F3N5OS — CID 137282131

IUPACN'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)SN[C@@H](c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C24H32F3N5OS/c1-23(2,3)34-32-20(24(25,26)27)15-9-11-17(12-10-15)31-21(28)19-18(13-14-29-22(19)33)30-16-7-5-4-6-8-16/h9-14,16,20,32H,4-8H2,1-3H3,(H2,28,31)(H2,29,30,33)/t20-/m0/s1
InChIKeyPZMXUTZUHQTKPA-FQEVSTJZSA-N
MW495.62 g/mol
LogP5.80
Rot. Bonds7

About N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide

N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282131) has the molecular formula C24H32F3N5OS and a molecular weight of 495.62 g/mol. Its IUPAC name is N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282131
Molecular FormulaC24H32F3N5OS
Molecular Weight495.62 g/mol
Exact Mass495.23
IUPAC NameN'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)SN[C@@H](c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C24H32F3N5OS/c1-23(2,3)34-32-20(24(25,26)27)15-9-11-17(12-10-15)31-21(28)19-18(13-14-29-22(19)33)30-16-7-5-4-6-8-16/h9-14,16,20,32H,4-8H2,1-3H3,(H2,28,31)(H2,29,30,33)/t20-/m0/s1
InChIKeyPZMXUTZUHQTKPA-FQEVSTJZSA-N
XLogP5.80
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-benzyl-phenylamino)-3-hydroxy-N-isopropyl-isothiazole-4-carboxamidine
CID 44445405
5-(4-cyclohexyl-phenylamino)-3-hydroxy-N-isopropyl-isothiazole-4-carboxamidine
CID 44445415
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161575
1-acetyl-N'-[4-(2,5-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161577
1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161607
1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161636

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282131) is N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(C)SN[C@@H](c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is PZMXUTZUHQTKPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32F3N5OS/c1-23(2,3)34-32-20(24(25,26)27)15-9-11-17(12-10-15)31-21(28)19-18(13-14-29-22(19)33)30-16-7-5-4-6-8-16/h9-14,16,20,32H,4-8H2,1-3H3,(H2,28,31)(H2,29,30,33)/t20-/m0/s1.
What are the key properties of N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 495.62 g/mol, XLogP of 5.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).