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]thiophene-2-carboxamide

C27H38N4O5S2 — CID 3837453

IUPACN-[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]thiophene-2-carboxamide
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)NCCN3CCOCC3)c3nc(NC(=O)c4cccs4)sc3CC12
InChIInChI=1S/C27H38N4O5S2/c1-26-6-5-21(33)27(2,16-32)20(26)15-19-23(29-25(38-19)30-24(35)18-4-3-13-37-18)17(26)14-22(34)28-7-8-31-9-11-36-12-10-31/h3-4,13,17,20-21,32-33H,5-12,14-16H2,1-2H3,(H,28,34)(H,29,30,35)
InChIKeyMKZYGBIYHCLTIE-UHFFFAOYSA-N
MW562.76 g/mol
LogP2.71
Rot. Bonds8

About 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]thiophene-2-carboxamide

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]thiophene-2-carboxamide (PubChem CID 3837453) has the molecular formula C27H38N4O5S2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 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]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[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]thiophene-2-carboxamide
PubChem CID3837453
Molecular FormulaC27H38N4O5S2
Molecular Weight562.76 g/mol
Exact Mass562.23
IUPAC NameN-[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]thiophene-2-carboxamide
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)NCCN3CCOCC3)c3nc(NC(=O)c4cccs4)sc3CC12
InChIInChI=1S/C27H38N4O5S2/c1-26-6-5-21(33)27(2,16-32)20(26)15-19-23(29-25(38-19)30-24(35)18-4-3-13-37-18)17(26)14-22(34)28-7-8-31-9-11-36-12-10-31/h3-4,13,17,20-21,32-33H,5-12,14-16H2,1-2H3,(H,28,34)(H,29,30,35)
InChIKeyMKZYGBIYHCLTIE-UHFFFAOYSA-N
XLogP2.71
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]thiophene-2-carboxamide?
The IUPAC name of 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]thiophene-2-carboxamide (CID 3837453) is 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]thiophene-2-carboxamide.
What is the SMILES notation for 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]thiophene-2-carboxamide?
The canonical SMILES for 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]thiophene-2-carboxamide is CC1(CO)C(O)CCC2(C)C(CC(=O)NCCN3CCOCC3)c3nc(NC(=O)c4cccs4)sc3CC12.
What is the InChIKey of 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]thiophene-2-carboxamide?
The InChIKey is MKZYGBIYHCLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S2/c1-26-6-5-21(33)27(2,16-32)20(26)15-19-23(29-25(38-19)30-24(35)18-4-3-13-37-18)17(26)14-22(34)28-7-8-31-9-11-36-12-10-31/h3-4,13,17,20-21,32-33H,5-12,14-16H2,1-2H3,(H,28,34)(H,29,30,35).
What are the key properties of 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]thiophene-2-carboxamide?
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]thiophene-2-carboxamide has a molecular weight of 562.76 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]thiophene-2-carboxamide is sourced from PubChem (CID 3837453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).