N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide

C18H29N3O9S — CID 102113078

About N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide

N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 102113078) has the molecular formula C18H29N3O9S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 102113078
• Molecular Formula: C18H29N3O9S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.16
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide
• SMILES: CC1=N[C@H]2[C@@H](O1)O[C@H](CO)[C@@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C1CSCN1)[C@@H]2O
• InChI: InChI=1S/C18H29N3O9S/c1-6-20-12-14(25)10(8(2-22)30-18(12)28-6)16-11(15(26)13(24)9(3-23)29-16)21-17(27)7-4-31-5-19-7/h7-16,18-19,22-26H,2-5H2,1H3,(H,21,27)/t7?,8-,9-,10-,11-,12-,13-,14+,15-,16+,18+/m1/s1
• InChIKey: LVAXJHXWVDVZID-WVAXDQCSSA-N
• XLogP: -3.87
• TPSA: 182.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide (CID 102113078) is N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide is CC1=N[C@H]2[C@@H](O1)O[C@H](CO)[C@@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C1CSCN1)[C@@H]2O.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is LVAXJHXWVDVZID-WVAXDQCSSA-N. The full InChI is InChI=1S/C18H29N3O9S/c1-6-20-12-14(25)10(8(2-22)30-18(12)28-6)16-11(15(26)13(24)9(3-23)29-16)21-17(27)7-4-31-5-19-7/h7-16,18-19,22-26H,2-5H2,1H3,(H,21,27)/t7?,8-,9-,10-,11-,12-,13-,14+,15-,16+,18+/m1/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide?

N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 463.51 g/mol, XLogP of -3.87, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[(3aR,5S,6R,7S,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 102113078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).