ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C22H27N5O4S — CID 178187759

IUPACethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CN(CC)CC3C(=O)N(c4ccccc4)NC23)n1
InChIInChI=1S/C22H27N5O4S/c1-3-26-11-16(20(29)24-22-23-14(13-32-22)10-18(28)31-4-2)19-17(12-26)21(30)27(25-19)15-8-6-5-7-9-15/h5-9,13,16-17,19,25H,3-4,10-12H2,1-2H3,(H,23,24,29)
InChIKeyYOYIOYROFXHNIL-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.68
Rot. Bonds7

About ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 178187759) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID178187759
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Nameethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CN(CC)CC3C(=O)N(c4ccccc4)NC23)n1
InChIInChI=1S/C22H27N5O4S/c1-3-26-11-16(20(29)24-22-23-14(13-32-22)10-18(28)31-4-2)19-17(12-26)21(30)27(25-19)15-8-6-5-7-9-15/h5-9,13,16-17,19,25H,3-4,10-12H2,1-2H3,(H,23,24,29)
InChIKeyYOYIOYROFXHNIL-UHFFFAOYSA-N
XLogP1.68
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

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ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
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ethyl 2-[2-(piperidine-4-carbonylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262721
ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
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ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
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ethyl 2-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 18139388
ethyl 2-[2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 99754268
ethyl 2-[2-(3-pyrrolidin-1-ylpropanoylamino)-1,3-thiazol-4-yl]acetate
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ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 178187759) is ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2CN(CC)CC3C(=O)N(c4ccccc4)NC23)n1.
What is the InChIKey of ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YOYIOYROFXHNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-3-26-11-16(20(29)24-22-23-14(13-32-22)10-18(28)31-4-2)19-17(12-26)21(30)27(25-19)15-8-6-5-7-9-15/h5-9,13,16-17,19,25H,3-4,10-12H2,1-2H3,(H,23,24,29).
What are the key properties of ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 457.56 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 178187759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).