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

C21H28N4O5S2 — CID 10228908

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

(4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10228908) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10228908
• Molecular Formula: C21H28N4O5S2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.15
• IUPAC Name: (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCN(c4nc(C(=O)N(C)C)cs4)CC3)[C@H](C)C12
• InChI: InChI=1S/C21H28N4O5S2/c1-10-15-14(11(2)26)19(28)25(15)16(20(29)30)17(10)32-12-5-7-24(8-6-12)21-22-13(9-31-21)18(27)23(3)4/h9-12,14-15,26H,5-8H2,1-4H3,(H,29,30)/t10-,11?,14?,15?/m1/s1
• InChIKey: FTZVUMDNAYKOOL-AHNOMFPFSA-N
• XLogP: 1.70
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10228908) is (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCN(c4nc(C(=O)N(C)C)cs4)CC3)[C@H](C)C12.

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

The InChIKey is FTZVUMDNAYKOOL-AHNOMFPFSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-10-15-14(11(2)26)19(28)25(15)16(20(29)30)17(10)32-12-5-7-24(8-6-12)21-22-13(9-31-21)18(27)23(3)4/h9-12,14-15,26H,5-8H2,1-4H3,(H,29,30)/t10-,11?,14?,15?/m1/s1.

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

(4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10228908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).