2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide

C29H35N3O3S — CID 7156507

IUPAC2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C)c1ccccc1
InChIInChI=1S/C29H35N3O3S/c1-18(19-8-5-4-6-9-19)31-25(35)14-21-26-22(36-27(32-26)20-10-7-13-30-16-20)15-23-28(21,2)12-11-24(34)29(23,3)17-33/h4-10,13,16,18,21,23-24,33-34H,11-12,14-15,17H2,1-3H3,(H,31,35)/t18-,21-,23+,24-,28+,29+/m1/s1
InChIKeyLZLZXASCHMCHLP-WTRSAAFISA-N
MW505.68 g/mol
LogP4.89
Rot. Bonds6

About 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 7156507) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID7156507
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C)c1ccccc1
InChIInChI=1S/C29H35N3O3S/c1-18(19-8-5-4-6-9-19)31-25(35)14-21-26-22(36-27(32-26)20-10-7-13-30-16-20)15-23-28(21,2)12-11-24(34)29(23,3)17-33/h4-10,13,16,18,21,23-24,33-34H,11-12,14-15,17H2,1-3H3,(H,31,35)/t18-,21-,23+,24-,28+,29+/m1/s1
InChIKeyLZLZXASCHMCHLP-WTRSAAFISA-N
XLogP4.89
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 7156507) is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C)c1ccccc1.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is LZLZXASCHMCHLP-WTRSAAFISA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-18(19-8-5-4-6-9-19)31-25(35)14-21-26-22(36-27(32-26)20-10-7-13-30-16-20)15-23-28(21,2)12-11-24(34)29(23,3)17-33/h4-10,13,16,18,21,23-24,33-34H,11-12,14-15,17H2,1-3H3,(H,31,35)/t18-,21-,23+,24-,28+,29+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 505.68 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 7156507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).