2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide

C22H33N3O4S — CID 162856498

IUPAC2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
SMILESC=CCN(C)C(=O)C[C@@H]1c2nc(NC(C)=O)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C22H33N3O4S/c1-6-9-25(5)18(29)10-14-19-15(30-20(24-19)23-13(2)27)11-16-21(14,3)8-7-17(28)22(16,4)12-26/h6,14,16-17,26,28H,1,7-12H2,2-5H3,(H,23,24,27)/t14-,16-,17-,21+,22+/m1/s1
InChIKeyFDXUSXBTMDBYBB-IGGITPCTSA-N
MW435.59 g/mol
LogP2.55
Rot. Bonds6

About 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide

2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide (PubChem CID 162856498) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
PubChem CID162856498
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
SMILESC=CCN(C)C(=O)C[C@@H]1c2nc(NC(C)=O)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C22H33N3O4S/c1-6-9-25(5)18(29)10-14-19-15(30-20(24-19)23-13(2)27)11-16-21(14,3)8-7-17(28)22(16,4)12-26/h6,14,16-17,26,28H,1,7-12H2,2-5H3,(H,23,24,27)/t14-,16-,17-,21+,22+/m1/s1
InChIKeyFDXUSXBTMDBYBB-IGGITPCTSA-N
XLogP2.55
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide (CID 162856498) is 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide is C=CCN(C)C(=O)C[C@@H]1c2nc(NC(C)=O)sc2C[C@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The InChIKey is FDXUSXBTMDBYBB-IGGITPCTSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-6-9-25(5)18(29)10-14-19-15(30-20(24-19)23-13(2)27)11-16-21(14,3)8-7-17(28)22(16,4)12-26/h6,14,16-17,26,28H,1,7-12H2,2-5H3,(H,23,24,27)/t14-,16-,17-,21+,22+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide has a molecular weight of 435.59 g/mol, XLogP of 2.55, 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,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide is sourced from PubChem (CID 162856498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).