N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide

C20H16N6O2S — CID 146448996

IUPACN-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide
SMILESC=CC(=O)Nc1cncc(-c2cccc(C(C)C(=O)Nc3ncc(C#N)s3)c2)n1
InChIInChI=1S/C20H16N6O2S/c1-3-18(27)25-17-11-22-10-16(24-17)14-6-4-5-13(7-14)12(2)19(28)26-20-23-9-15(8-21)29-20/h3-7,9-12H,1H2,2H3,(H,23,26,28)(H,24,25,27)
InChIKeyUUZWMMCGVFKHNI-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.34
Rot. Bonds6

About N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide

N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide (PubChem CID 146448996) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide
PubChem CID146448996
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC NameN-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide
SMILESC=CC(=O)Nc1cncc(-c2cccc(C(C)C(=O)Nc3ncc(C#N)s3)c2)n1
InChIInChI=1S/C20H16N6O2S/c1-3-18(27)25-17-11-22-10-16(24-17)14-6-4-5-13(7-14)12(2)19(28)26-20-23-9-15(8-21)29-20/h3-7,9-12H,1H2,2H3,(H,23,26,28)(H,24,25,27)
InChIKeyUUZWMMCGVFKHNI-UHFFFAOYSA-N
XLogP3.34
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide?
The IUPAC name of N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide (CID 146448996) is N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide.
What is the SMILES notation for N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide?
The canonical SMILES for N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide is C=CC(=O)Nc1cncc(-c2cccc(C(C)C(=O)Nc3ncc(C#N)s3)c2)n1.
What is the InChIKey of N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide?
The InChIKey is UUZWMMCGVFKHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-3-18(27)25-17-11-22-10-16(24-17)14-6-4-5-13(7-14)12(2)19(28)26-20-23-9-15(8-21)29-20/h3-7,9-12H,1H2,2H3,(H,23,26,28)(H,24,25,27).
What are the key properties of N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide?
N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide has a molecular weight of 404.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide is sourced from PubChem (CID 146448996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).