(2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C19H20N6O2S — CID 70686830

IUPAC(2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H20N6O2S/c1-12-16(13-5-7-14(8-6-13)25-11-3-9-21-25)28-18(22-12)23-19(27)24-10-2-4-15(24)17(20)26/h3,5-9,11,15H,2,4,10H2,1H3,(H2,20,26)(H,22,23,27)/t15-/m0/s1
InChIKeyCKUSCWLPGIBNJZ-HNNXBMFYSA-N
MW396.48 g/mol
LogP2.79
Rot. Bonds4

About (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 70686830) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID70686830
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name(2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H20N6O2S/c1-12-16(13-5-7-14(8-6-13)25-11-3-9-21-25)28-18(22-12)23-19(27)24-10-2-4-15(24)17(20)26/h3,5-9,11,15H,2,4,10H2,1H3,(H2,20,26)(H,22,23,27)/t15-/m0/s1
InChIKeyCKUSCWLPGIBNJZ-HNNXBMFYSA-N
XLogP2.79
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 70686830) is (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is CKUSCWLPGIBNJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-12-16(13-5-7-14(8-6-13)25-11-3-9-21-25)28-18(22-12)23-19(27)24-10-2-4-15(24)17(20)26/h3,5-9,11,15H,2,4,10H2,1H3,(H2,20,26)(H,22,23,27)/t15-/m0/s1.
What are the key properties of (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 396.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 70686830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).