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-methyl-N-prop-2-ynylacetamide

C25H31N3O3S — CID 11886552

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-methyl-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C25H31N3O3S/c1-5-11-28(4)21(31)12-17-22-18(32-23(27-22)16-7-6-10-26-14-16)13-19-24(17,2)9-8-20(30)25(19,3)15-29/h1,6-7,10,14,17,19-20,29-30H,8-9,11-13,15H2,2-4H3/t17-,19+,20-,24+,25+/m1/s1
InChIKeyVEFLLGRXTQSIBM-IGDHQNPBSA-N
MW453.61 g/mol
LogP3.10
Rot. Bonds5

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-methyl-N-prop-2-ynylacetamide

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-methyl-N-prop-2-ynylacetamide (PubChem CID 11886552) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 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-methyl-N-prop-2-ynylacetamide.

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-methyl-N-prop-2-ynylacetamide
PubChem CID11886552
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
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-methyl-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C25H31N3O3S/c1-5-11-28(4)21(31)12-17-22-18(32-23(27-22)16-7-6-10-26-14-16)13-19-24(17,2)9-8-20(30)25(19,3)15-29/h1,6-7,10,14,17,19-20,29-30H,8-9,11-13,15H2,2-4H3/t17-,19+,20-,24+,25+/m1/s1
InChIKeyVEFLLGRXTQSIBM-IGDHQNPBSA-N
XLogP3.10
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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-methyl-N-prop-2-ynylacetamide 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-methyl-N-prop-2-ynylacetamide?
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-methyl-N-prop-2-ynylacetamide (CID 11886552) 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-methyl-N-prop-2-ynylacetamide.
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-methyl-N-prop-2-ynylacetamide?
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-methyl-N-prop-2-ynylacetamide is C#CCN(C)C(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
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-methyl-N-prop-2-ynylacetamide?
The InChIKey is VEFLLGRXTQSIBM-IGDHQNPBSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-5-11-28(4)21(31)12-17-22-18(32-23(27-22)16-7-6-10-26-14-16)13-19-24(17,2)9-8-20(30)25(19,3)15-29/h1,6-7,10,14,17,19-20,29-30H,8-9,11-13,15H2,2-4H3/t17-,19+,20-,24+,25+/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-methyl-N-prop-2-ynylacetamide?
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-methyl-N-prop-2-ynylacetamide has a molecular weight of 453.61 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 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-methyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 11886552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).