N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide

C25H33N5O3S2 — CID 3696790

IUPACN-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
SMILESCC(C(=O)N1CCSCC1)C1CCC2(C)Cc3sc(NC(=O)c4cnccn4)nc3C(C)C2C1O
InChIInChI=1S/C25H33N5O3S2/c1-14(23(33)30-8-10-34-11-9-30)16-4-5-25(3)12-18-20(15(2)19(25)21(16)31)28-24(35-18)29-22(32)17-13-26-6-7-27-17/h6-7,13-16,19,21,31H,4-5,8-12H2,1-3H3,(H,28,29,32)
InChIKeyVLNSZZSTJMAVGK-UHFFFAOYSA-N
MW515.71 g/mol
LogP3.45
Rot. Bonds4

About N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide

N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 3696790) has the molecular formula C25H33N5O3S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
PubChem CID3696790
Molecular FormulaC25H33N5O3S2
Molecular Weight515.71 g/mol
Exact Mass515.20
IUPAC NameN-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
SMILESCC(C(=O)N1CCSCC1)C1CCC2(C)Cc3sc(NC(=O)c4cnccn4)nc3C(C)C2C1O
InChIInChI=1S/C25H33N5O3S2/c1-14(23(33)30-8-10-34-11-9-30)16-4-5-25(3)12-18-20(15(2)19(25)21(16)31)28-24(35-18)29-22(32)17-13-26-6-7-27-17/h6-7,13-16,19,21,31H,4-5,8-12H2,1-3H3,(H,28,29,32)
InChIKeyVLNSZZSTJMAVGK-UHFFFAOYSA-N
XLogP3.45
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide (CID 3696790) is N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide is CC(C(=O)N1CCSCC1)C1CCC2(C)Cc3sc(NC(=O)c4cnccn4)nc3C(C)C2C1O.
What is the InChIKey of N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is VLNSZZSTJMAVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S2/c1-14(23(33)30-8-10-34-11-9-30)16-4-5-25(3)12-18-20(15(2)19(25)21(16)31)28-24(35-18)29-22(32)17-13-26-6-7-27-17/h6-7,13-16,19,21,31H,4-5,8-12H2,1-3H3,(H,28,29,32).
What are the key properties of N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?
N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 515.71 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 3696790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).