[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate

C20H24N6O3S — CID 154616828

IUPAC[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate
SMILESCc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)s1
InChIInChI=1S/C20H24N6O3S/c1-11-14(8-21)10-26(11)20(28)29-15-4-3-13(5-15)17-7-18(25-24-17)23-19(27)6-16-9-22-12(2)30-16/h7,9,11,13-15H,3-6,10H2,1-2H3,(H2,23,24,25,27)/t11-,13-,14+,15+/m0/s1
InChIKeyVNESSNYPFIJTKU-SPWCGHHHSA-N
MW428.52 g/mol
LogP2.97
Rot. Bonds5

About [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate

[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate (PubChem CID 154616828) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate
PubChem CID154616828
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate
SMILESCc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)s1
InChIInChI=1S/C20H24N6O3S/c1-11-14(8-21)10-26(11)20(28)29-15-4-3-13(5-15)17-7-18(25-24-17)23-19(27)6-16-9-22-12(2)30-16/h7,9,11,13-15H,3-6,10H2,1-2H3,(H2,23,24,25,27)/t11-,13-,14+,15+/m0/s1
InChIKeyVNESSNYPFIJTKU-SPWCGHHHSA-N
XLogP2.97
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate with MolForge

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Related Compounds

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CID 154616857
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CID 154616469
US11014911, Example 219
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US11014911, Example 223
CID 154616604
US11014911, Example 254
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US11014911, Example 221
CID 154616839
US11014911, Example 249
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US11014911, Example 353
CID 154616486

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate (CID 154616828) is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate is Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)s1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate?
The InChIKey is VNESSNYPFIJTKU-SPWCGHHHSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-11-14(8-21)10-26(11)20(28)29-15-4-3-13(5-15)17-7-18(25-24-17)23-19(27)6-16-9-22-12(2)30-16/h7,9,11,13-15H,3-6,10H2,1-2H3,(H2,23,24,25,27)/t11-,13-,14+,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate has a molecular weight of 428.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 154616828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).