(2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen

C16H32N4O2S — CID 143897962

IUPAC(2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen
SMILESCC.CC(C)(C)c1csc(NCC(=O)N2CCC[C@H]2C(N)=O)n1.[H][H].[H][H]
InChIInChI=1S/C14H22N4O2S.C2H6.2H2/c1-14(2,3)10-8-21-13(17-10)16-7-11(19)18-6-4-5-9(18)12(15)20;1-2;;/h8-9H,4-7H2,1-3H3,(H2,15,20)(H,16,17);1-2H3;2*1H/t9-;;;/m0.../s1
InChIKeyUJCHVNYNCCQORN-DXYFNVQQSA-N
MW344.52 g/mol
LogP2.85
Rot. Bonds4

About (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen

(2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen (PubChem CID 143897962) has the molecular formula C16H32N4O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen
PubChem CID143897962
Molecular FormulaC16H32N4O2S
Molecular Weight344.52 g/mol
Exact Mass344.22
IUPAC Name(2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen
SMILESCC.CC(C)(C)c1csc(NCC(=O)N2CCC[C@H]2C(N)=O)n1.[H][H].[H][H]
InChIInChI=1S/C14H22N4O2S.C2H6.2H2/c1-14(2,3)10-8-21-13(17-10)16-7-11(19)18-6-4-5-9(18)12(15)20;1-2;;/h8-9H,4-7H2,1-3H3,(H2,15,20)(H,16,17);1-2H3;2*1H/t9-;;;/m0.../s1
InChIKeyUJCHVNYNCCQORN-DXYFNVQQSA-N
XLogP2.85
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen?
The IUPAC name of (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen (CID 143897962) is (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen is CC.CC(C)(C)c1csc(NCC(=O)N2CCC[C@H]2C(N)=O)n1.[H][H].[H][H].
What is the InChIKey of (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen?
The InChIKey is UJCHVNYNCCQORN-DXYFNVQQSA-N. The full InChI is InChI=1S/C14H22N4O2S.C2H6.2H2/c1-14(2,3)10-8-21-13(17-10)16-7-11(19)18-6-4-5-9(18)12(15)20;1-2;;/h8-9H,4-7H2,1-3H3,(H2,15,20)(H,16,17);1-2H3;2*1H/t9-;;;/m0.../s1.
What are the key properties of (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen?
(2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen has a molecular weight of 344.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 143897962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).