2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole

C21H18ClFN6OS — CID 160876937

IUPAC2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole
SMILESCC1=C(c2cnc(NC(=O)c3c(F)cccc3Cl)cn2)CN(C#N)CC1.c1cscn1
InChIInChI=1S/C18H15ClFN5O.C3H3NS/c1-11-5-6-25(10-21)9-12(11)15-7-23-16(8-22-15)24-18(26)17-13(19)3-2-4-14(17)20;1-2-5-3-4-1/h2-4,7-8H,5-6,9H2,1H3,(H,23,24,26);1-3H
InChIKeySMNCFCBDXDDIAD-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.62
Rot. Bonds3

About 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole

2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole (PubChem CID 160876937) has the molecular formula C21H18ClFN6OS and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole.

Molecular Properties

Compound Name2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole
PubChem CID160876937
Molecular FormulaC21H18ClFN6OS
Molecular Weight456.93 g/mol
Exact Mass456.09
IUPAC Name2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole
SMILESCC1=C(c2cnc(NC(=O)c3c(F)cccc3Cl)cn2)CN(C#N)CC1.c1cscn1
InChIInChI=1S/C18H15ClFN5O.C3H3NS/c1-11-5-6-25(10-21)9-12(11)15-7-23-16(8-22-15)24-18(26)17-13(19)3-2-4-14(17)20;1-2-5-3-4-1/h2-4,7-8H,5-6,9H2,1H3,(H,23,24,26);1-3H
InChIKeySMNCFCBDXDDIAD-UHFFFAOYSA-N
XLogP4.62
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole with MolForge

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Related Compounds

N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide;2,6-difluoro-N-[5-[4-methyl-1-(1-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide;2,6-difluoro-N-[5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide;2,6-difluoro-N-[5-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide
CID 158461826
N-[5-[1-(5-ethyl-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 45275151
N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide
CID 143518331
2,3-difluoro-N-[5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide
CID 69280980
3-fluoro-2-methyl-N-[5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide
CID 69280960
N-[5-[5-(dimethylamino)-2,4-dimethylphenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 123961804
2-chloro-N-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-6-fluorobenzamide
CID 67515178
2-chloro-6-fluoro-N-pyridin-2-ylbenzamide
CID 47142485
2-chloro-N-(6-chloropyrazin-2-yl)-6-fluorobenzamide
CID 113456731
ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
CID 11625878
2-fluoro-6-methyl-N-[5-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]pyrazin-2-yl]benzamide
CID 118009556
N-[4-[1-(3-cyanopyrazin-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide
CID 66744848

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole?
The IUPAC name of 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole (CID 160876937) is 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole.
What is the SMILES notation for 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole?
The canonical SMILES for 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole is CC1=C(c2cnc(NC(=O)c3c(F)cccc3Cl)cn2)CN(C#N)CC1.c1cscn1.
What is the InChIKey of 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole?
The InChIKey is SMNCFCBDXDDIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O.C3H3NS/c1-11-5-6-25(10-21)9-12(11)15-7-23-16(8-22-15)24-18(26)17-13(19)3-2-4-14(17)20;1-2-5-3-4-1/h2-4,7-8H,5-6,9H2,1H3,(H,23,24,26);1-3H.
What are the key properties of 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole?
2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole has a molecular weight of 456.93 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole is sourced from PubChem (CID 160876937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).