2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone

C23H37N3O3S — CID 3869507

IUPAC2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCNc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)N1CCC(C)CC1
InChIInChI=1S/C23H37N3O3S/c1-14-6-9-26(10-7-14)19(29)11-15-20-16(30-21(24-4)25-20)12-17-22(15,2)8-5-18(28)23(17,3)13-27/h14-15,17-18,27-28H,5-13H2,1-4H3,(H,24,25)
InChIKeyVHUZPWURBICHEP-UHFFFAOYSA-N
MW435.63 g/mol
LogP3.25
Rot. Bonds4

About 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 3869507) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID3869507
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCNc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)N1CCC(C)CC1
InChIInChI=1S/C23H37N3O3S/c1-14-6-9-26(10-7-14)19(29)11-15-20-16(30-21(24-4)25-20)12-17-22(15,2)8-5-18(28)23(17,3)13-27/h14-15,17-18,27-28H,5-13H2,1-4H3,(H,24,25)
InChIKeyVHUZPWURBICHEP-UHFFFAOYSA-N
XLogP3.25
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 5162208
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
CID 11882945
N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 3417013
1-[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 11886533
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883137
1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 3594470
1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 3570477
1-[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 11882978
2-[(4S,4aR,7R,8R,8aS)-2-(cyclobutanecarbonylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetate
CID 11883103
1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 3609430
2-[(4S,4aR,7R,8R,8aS)-2-(2,2-dimethylpropanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetate
CID 11883019
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-piperidin-1-ylethanone
CID 3832624

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 3869507) is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone is CNc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)N1CCC(C)CC1.
What is the InChIKey of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is VHUZPWURBICHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-14-6-9-26(10-7-14)19(29)11-15-20-16(30-21(24-4)25-20)12-17-22(15,2)8-5-18(28)23(17,3)13-27/h14-15,17-18,27-28H,5-13H2,1-4H3,(H,24,25).
What are the key properties of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 435.63 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3869507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).