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

C23H34N4O2S — CID 3711690

IUPACN,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-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(-c4cnc[nH]4)nc3C(C)C2C1O
InChIInChI=1S/C23H34N4O2S/c1-6-27(7-2)22(29)13(3)15-8-9-23(5)10-17-19(14(4)18(23)20(15)28)26-21(30-17)16-11-24-12-25-16/h11-15,18,20,28H,6-10H2,1-5H3,(H,24,25)
InChIKeyAIJKBIYMIAOLSR-UHFFFAOYSA-N
MW430.62 g/mol
LogP4.09
Rot. Bonds5

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

N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide (PubChem CID 3711690) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-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-2-(1H-imidazol-5-yl)-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
PubChem CID3711690
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC NameN,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-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(-c4cnc[nH]4)nc3C(C)C2C1O
InChIInChI=1S/C23H34N4O2S/c1-6-27(7-2)22(29)13(3)15-8-9-23(5)10-17-19(14(4)18(23)20(15)28)26-21(30-17)16-11-24-12-25-16/h11-15,18,20,28H,6-10H2,1-5H3,(H,24,25)
InChIKeyAIJKBIYMIAOLSR-UHFFFAOYSA-N
XLogP4.09
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-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-2-(1H-imidazol-5-yl)-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide (CID 3711690) is N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-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-2-(1H-imidazol-5-yl)-4,8a-dimethyl-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-2-(1H-imidazol-5-yl)-4,8a-dimethyl-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(-c4cnc[nH]4)nc3C(C)C2C1O.
What is the InChIKey of N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
The InChIKey is AIJKBIYMIAOLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-6-27(7-2)22(29)13(3)15-8-9-23(5)10-17-19(14(4)18(23)20(15)28)26-21(30-17)16-11-24-12-25-16/h11-15,18,20,28H,6-10H2,1-5H3,(H,24,25).
What are the key properties of N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide has a molecular weight of 430.62 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide is sourced from PubChem (CID 3711690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).