N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide

C20H21N5O2S — CID 40819927

IUPACN-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
SMILESCC(=O)N[C@@H](C)CCc1ccc(-c2csc(NC(=O)c3cnccn3)n2)cc1
InChIInChI=1S/C20H21N5O2S/c1-13(23-14(2)26)3-4-15-5-7-16(8-6-15)18-12-28-20(24-18)25-19(27)17-11-21-9-10-22-17/h5-13H,3-4H2,1-2H3,(H,23,26)(H,24,25,27)/t13-/m0/s1
InChIKeyPTSPIQLTCFLXJP-ZDUSSCGKSA-N
MW395.49 g/mol
LogP3.31
Rot. Bonds7

About N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide

N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 40819927) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
PubChem CID40819927
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
SMILESCC(=O)N[C@@H](C)CCc1ccc(-c2csc(NC(=O)c3cnccn3)n2)cc1
InChIInChI=1S/C20H21N5O2S/c1-13(23-14(2)26)3-4-15-5-7-16(8-6-15)18-12-28-20(24-18)25-19(27)17-11-21-9-10-22-17/h5-13H,3-4H2,1-2H3,(H,23,26)(H,24,25,27)/t13-/m0/s1
InChIKeyPTSPIQLTCFLXJP-ZDUSSCGKSA-N
XLogP3.31
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrazine-2-carboxamide
CID 110443762
N-[4-[4-(3-acetamidobutyl)phenyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 45281419
N-[4-[4-[(3R)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 41250932
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702263
N-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 42896369
N-[4-[4-(3-acetamidobutyl)phenyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 17433939
N-[(2R)-4-[4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750316
N-[(2R)-4-[4-[2-[[(1R)-1-phenylethyl]amino]-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750342
2-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 9174080
N-[(2S)-4-[4-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750846
N-[(2S)-4-[4-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 9173902
N-[(2R)-4-[4-[2-[(2R)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 95142326

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide (CID 40819927) is N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide is CC(=O)N[C@@H](C)CCc1ccc(-c2csc(NC(=O)c3cnccn3)n2)cc1.
What is the InChIKey of N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is PTSPIQLTCFLXJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13(23-14(2)26)3-4-15-5-7-16(8-6-15)18-12-28-20(24-18)25-19(27)17-11-21-9-10-22-17/h5-13H,3-4H2,1-2H3,(H,23,26)(H,24,25,27)/t13-/m0/s1.
What are the key properties of N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3S)-3-acetamidobutyl]phenyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 40819927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).