N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C21H23FN6O2S — CID 139453577

IUPACN-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC/N=C(\N)C(C)(C)S1(=O)=NCC[C@H]1c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F
InChIInChI=1S/C21H23FN6O2S/c1-21(2,20(24)25-3)31(30)18(8-9-27-31)15-10-14(5-6-16(15)22)28-19(29)17-7-4-13(11-23)12-26-17/h4-7,10,12,18H,8-9H2,1-3H3,(H2,24,25)(H,28,29)/t18-,31?/m0/s1
InChIKeyFOTYPRKRQASULT-AHWGAIPKSA-N
MW442.52 g/mol
LogP3.02
Rot. Bonds5

About N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 139453577) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID139453577
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC NameN-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC/N=C(\N)C(C)(C)S1(=O)=NCC[C@H]1c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F
InChIInChI=1S/C21H23FN6O2S/c1-21(2,20(24)25-3)31(30)18(8-9-27-31)15-10-14(5-6-16(15)22)28-19(29)17-7-4-13(11-23)12-26-17/h4-7,10,12,18H,8-9H2,1-3H3,(H2,24,25)(H,28,29)/t18-,31?/m0/s1
InChIKeyFOTYPRKRQASULT-AHWGAIPKSA-N
XLogP3.02
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126583860
5-cyano-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63716731
N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155543145
N-(3-bromo-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 113245238
[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate
CID 126693471
N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 138507990
N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 159711309
tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90147582
N-(4-chlorophenyl)-5-cyanopyridine-2-carboxamide
CID 63716705
N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126723414
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 72548198

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 139453577) is N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C/N=C(\N)C(C)(C)S1(=O)=NCC[C@H]1c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F.
What is the InChIKey of N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is FOTYPRKRQASULT-AHWGAIPKSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-21(2,20(24)25-3)31(30)18(8-9-27-31)15-10-14(5-6-16(15)22)28-19(29)17-7-4-13(11-23)12-26-17/h4-7,10,12,18H,8-9H2,1-3H3,(H2,24,25)(H,28,29)/t18-,31?/m0/s1.
What are the key properties of N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 139453577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).