5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide

C20H28N6O2S — CID 135135438

IUPAC5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide
SMILESCC(=O)Nc1ncc(CN2CCC(Cc3cnc(C(=O)NC(C)(C)C)cn3)C2)s1
InChIInChI=1S/C20H28N6O2S/c1-13(27)24-19-23-9-16(29-19)12-26-6-5-14(11-26)7-15-8-22-17(10-21-15)18(28)25-20(2,3)4/h8-10,14H,5-7,11-12H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyOTQQUVFKNYEHPG-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.48
Rot. Bonds6

About 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide

5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide (PubChem CID 135135438) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide
PubChem CID135135438
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide
SMILESCC(=O)Nc1ncc(CN2CCC(Cc3cnc(C(=O)NC(C)(C)C)cn3)C2)s1
InChIInChI=1S/C20H28N6O2S/c1-13(27)24-19-23-9-16(29-19)12-26-6-5-14(11-26)7-15-8-22-17(10-21-15)18(28)25-20(2,3)4/h8-10,14H,5-7,11-12H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyOTQQUVFKNYEHPG-UHFFFAOYSA-N
XLogP2.48
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide?
The IUPAC name of 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide (CID 135135438) is 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide?
The canonical SMILES for 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide is CC(=O)Nc1ncc(CN2CCC(Cc3cnc(C(=O)NC(C)(C)C)cn3)C2)s1.
What is the InChIKey of 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide?
The InChIKey is OTQQUVFKNYEHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-13(27)24-19-23-9-16(29-19)12-26-6-5-14(11-26)7-15-8-22-17(10-21-15)18(28)25-20(2,3)4/h8-10,14H,5-7,11-12H2,1-4H3,(H,25,28)(H,23,24,27).
What are the key properties of 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide?
5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-N-tert-butylpyrazine-2-carboxamide is sourced from PubChem (CID 135135438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).