(2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C38H36N2O4S — CID 6670778

About (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670778) has the molecular formula C38H36N2O4S and a molecular weight of 616.78 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6670778
• Molecular Formula: C38H36N2O4S
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.24
• IUPAC Name: (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@@H](c2cccc3c2Cc2ccccc2-3)[C@H]1CCCO
• InChI: InChI=1S/C38H36N2O4S/c1-3-43-38-30(12-7-19-41)32(29-11-6-10-28-27-9-5-4-8-25(27)21-31(28)29)22-34(44-38)36(42)39-26-16-14-24(15-17-26)37-40-33-18-13-23(2)20-35(33)45-37/h4-6,8-11,13-18,20,22,30,32,38,41H,3,7,12,19,21H2,1-2H3,(H,39,42)/t30-,32+,38+/m1/s1
• InChIKey: AZFTXUADMAYRKE-DVPGGLSDSA-N
• XLogP: 8.23
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670778) is (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@@H](c2cccc3c2Cc2ccccc2-3)[C@H]1CCCO.

What is the InChIKey of (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is AZFTXUADMAYRKE-DVPGGLSDSA-N. The full InChI is InChI=1S/C38H36N2O4S/c1-3-43-38-30(12-7-19-41)32(29-11-6-10-28-27-9-5-4-8-25(27)21-31(28)29)22-34(44-38)36(42)39-26-16-14-24(15-17-26)37-40-33-18-13-23(2)20-35(33)45-37/h4-6,8-11,13-18,20,22,30,32,38,41H,3,7,12,19,21H2,1-2H3,(H,39,42)/t30-,32+,38+/m1/s1.

What are the key properties of (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 616.78 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).