(2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide

C12H19N3O3S2 — CID 90651539

IUPAC(2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1CCNC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C12H19N3O3S2/c1-9-11(19-8-14-9)5-6-13-12(16)10-4-3-7-15(10)20(2,17)18/h8,10H,3-7H2,1-2H3,(H,13,16)/t10-/m0/s1
InChIKeyREFIVWHLRCAKRW-JTQLQIEISA-N
MW317.44 g/mol
LogP0.53
Rot. Bonds5

About (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 90651539) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID90651539
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name(2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1CCNC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C12H19N3O3S2/c1-9-11(19-8-14-9)5-6-13-12(16)10-4-3-7-15(10)20(2,17)18/h8,10H,3-7H2,1-2H3,(H,13,16)/t10-/m0/s1
InChIKeyREFIVWHLRCAKRW-JTQLQIEISA-N
XLogP0.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide (CID 90651539) is (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1CCNC(=O)[C@@H]1CCCN1S(C)(=O)=O.
What is the InChIKey of (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is REFIVWHLRCAKRW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-9-11(19-8-14-9)5-6-13-12(16)10-4-3-7-15(10)20(2,17)18/h8,10H,3-7H2,1-2H3,(H,13,16)/t10-/m0/s1.
What are the key properties of (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 317.44 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methylsulfonyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90651539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).