N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide

C21H21N5O2S — CID 159348235

IUPACN-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc(-c2cncc(C(C)C(=O)Cc3ncc(CC)s3)c2)cn1
InChIInChI=1S/C21H21N5O2S/c1-4-16-10-25-21(29-16)7-18(27)13(3)14-6-15(9-22-8-14)17-11-24-19(12-23-17)26-20(28)5-2/h5-6,8-13H,2,4,7H2,1,3H3,(H,24,26,28)
InChIKeyLGZOOEXUOLWFQW-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.60
Rot. Bonds8

About N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide

N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide (PubChem CID 159348235) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide
PubChem CID159348235
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc(-c2cncc(C(C)C(=O)Cc3ncc(CC)s3)c2)cn1
InChIInChI=1S/C21H21N5O2S/c1-4-16-10-25-21(29-16)7-18(27)13(3)14-6-15(9-22-8-14)17-11-24-19(12-23-17)26-20(28)5-2/h5-6,8-13H,2,4,7H2,1,3H3,(H,24,26,28)
InChIKeyLGZOOEXUOLWFQW-UHFFFAOYSA-N
XLogP3.60
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[5-(3-amino-3-oxoprop-1-en-2-yl)pyrazin-2-yl]-3-pyridinyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide
CID 175839004
(3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one
CID 161140208
2-[5-[5-[(2-isocyanoacetyl)amino]pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 159464400
(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide
CID 146448811
2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 146448804
2-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-methylbutanamide
CID 103693152
(E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide
CID 146449000
(E)-4-(dimethylamino)-N-[5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
CID 170347610
N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide
CID 146448996
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111533482
(2R)-2-amino-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119896002
(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide
CID 146532130

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide?
The IUPAC name of N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide (CID 159348235) is N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide is C=CC(=O)Nc1cnc(-c2cncc(C(C)C(=O)Cc3ncc(CC)s3)c2)cn1.
What is the InChIKey of N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide?
The InChIKey is LGZOOEXUOLWFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-4-16-10-25-21(29-16)7-18(27)13(3)14-6-15(9-22-8-14)17-11-24-19(12-23-17)26-20(28)5-2/h5-6,8-13H,2,4,7H2,1,3H3,(H,24,26,28).
What are the key properties of N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide?
N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide has a molecular weight of 407.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[4-(5-ethyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-3-pyridinyl]pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 159348235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).