(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H26N4O5S2 — CID 10141098

About (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10141098) has the molecular formula C20H26N4O5S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10141098
• Molecular Formula: C20H26N4O5S2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.13
• IUPAC Name: (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNC(=O)c1csc(N2CCC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)C4[C@H]3C)CC2)n1
• InChI: InChI=1S/C20H26N4O5S2/c1-9-14-13(10(2)25)18(27)24(14)15(19(28)29)16(9)31-11-4-6-23(7-5-11)20-22-12(8-30-20)17(26)21-3/h8-11,13-14,25H,4-7H2,1-3H3,(H,21,26)(H,28,29)/t9-,10?,13?,14?/m1/s1
• InChIKey: HDAOTPUWRUFGKQ-VZZYBRFPSA-N
• XLogP: 1.36
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10141098) is (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)c1csc(N2CCC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)C4[C@H]3C)CC2)n1.

What is the InChIKey of (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is HDAOTPUWRUFGKQ-VZZYBRFPSA-N. The full InChI is InChI=1S/C20H26N4O5S2/c1-9-14-13(10(2)25)18(27)24(14)15(19(28)29)16(9)31-11-4-6-23(7-5-11)20-22-12(8-30-20)17(26)21-3/h8-11,13-14,25H,4-7H2,1-3H3,(H,21,26)(H,28,29)/t9-,10?,13?,14?/m1/s1.

What are the key properties of (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 466.59 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10141098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).