[(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate

C19H20N4O4S — CID 8600881

IUPAC[(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESC[C@@H](C#N)OC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C19H20N4O4S/c1-12(11-20)27-18(26)13-4-6-14(7-5-13)21-16(24)10-15-17(25)22-19(28-15)23-8-2-3-9-23/h4-7,12,15H,2-3,8-10H2,1H3,(H,21,24)/t12-,15+/m0/s1
InChIKeyZGPCMUUUCUVRLT-SWLSCSKDSA-N
MW400.46 g/mol
LogP2.18
Rot. Bonds5

About [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate

[(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate (PubChem CID 8600881) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
PubChem CID8600881
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name[(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESC[C@@H](C#N)OC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C19H20N4O4S/c1-12(11-20)27-18(26)13-4-6-14(7-5-13)21-16(24)10-15-17(25)22-19(28-15)23-8-2-3-9-23/h4-7,12,15H,2-3,8-10H2,1H3,(H,21,24)/t12-,15+/m0/s1
InChIKeyZGPCMUUUCUVRLT-SWLSCSKDSA-N
XLogP2.18
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 7612288
4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N,N-di(propan-2-yl)benzamide
CID 56530406
N-[(2R)-butan-2-yl]-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 9441013
N-ethyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 24982889
N-[4-(azetidine-1-carbonyl)phenyl]-2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 7612301
4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]-N,N-dipropylbenzamide
CID 39963574
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 41013752
N,N-bis(2-methoxyethyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378379
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 16573575
2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9398924
N-(3-methoxyphenyl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 26202131
N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378354

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate (CID 8600881) is [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate is C[C@@H](C#N)OC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The InChIKey is ZGPCMUUUCUVRLT-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12(11-20)27-18(26)13-4-6-14(7-5-13)21-16(24)10-15-17(25)22-19(28-15)23-8-2-3-9-23/h4-7,12,15H,2-3,8-10H2,1H3,(H,21,24)/t12-,15+/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
[(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8600881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).