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

C26H39N3O4S — CID 5162208

IUPACN-[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
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)N3CCCCC3)c3nc(NC(=O)C4CCC4)sc3CC12
InChIInChI=1S/C26H39N3O4S/c1-25-10-9-20(31)26(2,15-30)19(25)14-18-22(17(25)13-21(32)29-11-4-3-5-12-29)27-24(34-18)28-23(33)16-7-6-8-16/h16-17,19-20,30-31H,3-15H2,1-2H3,(H,27,28,33)
InChIKeyRWNHWPFZMSFHFJ-UHFFFAOYSA-N
MW489.68 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 5162208) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID5162208
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC NameN-[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
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)N3CCCCC3)c3nc(NC(=O)C4CCC4)sc3CC12
InChIInChI=1S/C26H39N3O4S/c1-25-10-9-20(31)26(2,15-30)19(25)14-18-22(17(25)13-21(32)29-11-4-3-5-12-29)27-24(34-18)28-23(33)16-7-6-8-16/h16-17,19-20,30-31H,3-15H2,1-2H3,(H,27,28,33)
InChIKeyRWNHWPFZMSFHFJ-UHFFFAOYSA-N
XLogP3.70
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
N-[(4R,4aR,7R,8R,8aR)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 162807307
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 7135183
N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 4585157
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-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 3852684
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
CID 3792312
N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
CID 3788385
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
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
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
CID 3327250
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CO)C(O)CCC2(C)C(CC(=O)N3CCCCC3)c3nc(NC(=O)C4CCC4)sc3CC12.
What is the InChIKey of 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?
The InChIKey is RWNHWPFZMSFHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-25-10-9-20(31)26(2,15-30)19(25)14-18-22(17(25)13-21(32)29-11-4-3-5-12-29)27-24(34-18)28-23(33)16-7-6-8-16/h16-17,19-20,30-31H,3-15H2,1-2H3,(H,27,28,33).
What are the key properties of 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?
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 has a molecular weight of 489.68 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5162208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).