N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide

C27H42N4O5S — CID 11883096

IUPACN-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)C4CCC4)nc3[C@@H](CC(=O)NCCN3CCOCC3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C27H42N4O5S/c1-26-7-6-21(33)27(2,16-32)20(26)15-19-23(29-25(37-19)30-24(35)17-4-3-5-17)18(26)14-22(34)28-8-9-31-10-12-36-13-11-31/h17-18,20-21,32-33H,3-16H2,1-2H3,(H,28,34)(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1
InChIKeyXAMMJJHYJNHMPV-BWSFKYGTSA-N
MW534.72 g/mol
LogP2.14
Rot. Bonds8

About N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide

N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide (PubChem CID 11883096) has the molecular formula C27H42N4O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide
PubChem CID11883096
Molecular FormulaC27H42N4O5S
Molecular Weight534.72 g/mol
Exact Mass534.29
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)C4CCC4)nc3[C@@H](CC(=O)NCCN3CCOCC3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C27H42N4O5S/c1-26-7-6-21(33)27(2,16-32)20(26)15-19-23(29-25(37-19)30-24(35)17-4-3-5-17)18(26)14-22(34)28-8-9-31-10-12-36-13-11-31/h17-18,20-21,32-33H,3-16H2,1-2H3,(H,28,34)(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1
InChIKeyXAMMJJHYJNHMPV-BWSFKYGTSA-N
XLogP2.14
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide (CID 11883096) is N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)C4CCC4)nc3[C@@H](CC(=O)NCCN3CCOCC3)[C@]2(C)CC[C@H]1O.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide?
The InChIKey is XAMMJJHYJNHMPV-BWSFKYGTSA-N. The full InChI is InChI=1S/C27H42N4O5S/c1-26-7-6-21(33)27(2,16-32)20(26)15-19-23(29-25(37-19)30-24(35)17-4-3-5-17)18(26)14-22(34)28-8-9-31-10-12-36-13-11-31/h17-18,20-21,32-33H,3-16H2,1-2H3,(H,28,34)(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide?
N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide has a molecular weight of 534.72 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aR,7R,8R,8aS)-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]cyclobutanecarboxamide is sourced from PubChem (CID 11883096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).