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

C20H27N5O3S — CID 154616494

IUPAC[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate
SMILESCc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC[C@@H]4C)C3)[nH]n2)s1
InChIInChI=1S/C20H27N5O3S/c1-12-4-3-7-25(12)20(27)28-15-6-5-14(8-15)17-10-18(24-23-17)22-19(26)9-16-11-21-13(2)29-16/h10-12,14-15H,3-9H2,1-2H3,(H2,22,23,24,26)/t12-,14-,15+/m0/s1
InChIKeyWPNBICKPRDKYHL-AEGPPILISA-N
MW417.54 g/mol
LogP3.61
Rot. Bonds5

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

[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate (PubChem CID 154616494) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 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)-2-methylpyrrolidine-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)-2-methylpyrrolidine-1-carboxylate
PubChem CID154616494
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate
SMILESCc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC[C@@H]4C)C3)[nH]n2)s1
InChIInChI=1S/C20H27N5O3S/c1-12-4-3-7-25(12)20(27)28-15-6-5-14(8-15)17-10-18(24-23-17)22-19(26)9-16-11-21-13(2)29-16/h10-12,14-15H,3-9H2,1-2H3,(H2,22,23,24,26)/t12-,14-,15+/m0/s1
InChIKeyWPNBICKPRDKYHL-AEGPPILISA-N
XLogP3.61
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 154616400
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US11014911, Example 219
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US11014911, Example 223
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US11014911, Example 221
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US11014911, Example 423
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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)-2-methylpyrrolidine-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)-2-methylpyrrolidine-1-carboxylate (CID 154616494) is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-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)-2-methylpyrrolidine-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)-2-methylpyrrolidine-1-carboxylate is Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC[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)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is WPNBICKPRDKYHL-AEGPPILISA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-12-4-3-7-25(12)20(27)28-15-6-5-14(8-15)17-10-18(24-23-17)22-19(26)9-16-11-21-13(2)29-16/h10-12,14-15H,3-9H2,1-2H3,(H2,22,23,24,26)/t12-,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)-2-methylpyrrolidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 417.54 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154616494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).