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

C17H20N4O4S2 — CID 70695189

IUPAC(2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20N4O4S2/c1-10-14(11-5-7-12(8-6-11)27(2,24)25)26-16(19-10)20-17(23)21-9-3-4-13(21)15(18)22/h5-8,13H,3-4,9H2,1-2H3,(H2,18,22)(H,19,20,23)/t13-/m0/s1
InChIKeyGOGGLHLMEJTXOK-ZDUSSCGKSA-N
MW408.51 g/mol
LogP2.00
Rot. Bonds4

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

(2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 70695189) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID70695189
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name(2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20N4O4S2/c1-10-14(11-5-7-12(8-6-11)27(2,24)25)26-16(19-10)20-17(23)21-9-3-4-13(21)15(18)22/h5-8,13H,3-4,9H2,1-2H3,(H2,18,22)(H,19,20,23)/t13-/m0/s1
InChIKeyGOGGLHLMEJTXOK-ZDUSSCGKSA-N
XLogP2.00
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.00
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-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 70695189) is (2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is GOGGLHLMEJTXOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-10-14(11-5-7-12(8-6-11)27(2,24)25)26-16(19-10)20-17(23)21-9-3-4-13(21)15(18)22/h5-8,13H,3-4,9H2,1-2H3,(H2,18,22)(H,19,20,23)/t13-/m0/s1.
What are the key properties of (2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.00, 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-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 70695189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).