N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide

C25H36N4O2S — CID 3827031

IUPACN,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
SMILESCCN(CC)C(=O)C(C)C1CCC2(C)Cc3sc(Nc4cccnc4)nc3C(C)C2C1O
InChIInChI=1S/C25H36N4O2S/c1-6-29(7-2)23(31)15(3)18-10-11-25(5)13-19-21(16(4)20(25)22(18)30)28-24(32-19)27-17-9-8-12-26-14-17/h8-9,12,14-16,18,20,22,30H,6-7,10-11,13H2,1-5H3,(H,27,28)
InChIKeyVRDFHGOUNOZXNO-UHFFFAOYSA-N
MW456.66 g/mol
LogP4.84
Rot. Bonds6

About N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide

N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide (PubChem CID 3827031) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
PubChem CID3827031
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC NameN,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
SMILESCCN(CC)C(=O)C(C)C1CCC2(C)Cc3sc(Nc4cccnc4)nc3C(C)C2C1O
InChIInChI=1S/C25H36N4O2S/c1-6-29(7-2)23(31)15(3)18-10-11-25(5)13-19-21(16(4)20(25)22(18)30)28-24(32-19)27-17-9-8-12-26-14-17/h8-9,12,14-16,18,20,22,30H,6-7,10-11,13H2,1-5H3,(H,27,28)
InChIKeyVRDFHGOUNOZXNO-UHFFFAOYSA-N
XLogP4.84
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
The IUPAC name of N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide (CID 3827031) is N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide.
What is the SMILES notation for N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
The canonical SMILES for N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide is CCN(CC)C(=O)C(C)C1CCC2(C)Cc3sc(Nc4cccnc4)nc3C(C)C2C1O.
What is the InChIKey of N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
The InChIKey is VRDFHGOUNOZXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-6-29(7-2)23(31)15(3)18-10-11-25(5)13-19-21(16(4)20(25)22(18)30)28-24(32-19)27-17-9-8-12-26-14-17/h8-9,12,14-16,18,20,22,30H,6-7,10-11,13H2,1-5H3,(H,27,28).
What are the key properties of N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide has a molecular weight of 456.66 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide is sourced from PubChem (CID 3827031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).