3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C30H44N4O2S — CID 145490086

IUPAC3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1C[C@@H](CC)C2C(=O)N(C)C(=O)C12.c1ccc2c(N3CCN(CC4CCCCC4)CC3)nsc2c1
InChIInChI=1S/C18H25N3S.C12H19NO2/c1-2-6-15(7-3-1)14-20-10-12-21(13-11-20)18-16-8-4-5-9-17(16)22-19-18;1-4-7-6-8(5-2)10-9(7)11(14)13(3)12(10)15/h4-5,8-9,15H,1-3,6-7,10-14H2;7-10H,4-6H2,1-3H3/t;7-,8?,9?,10?/m.1/s1
InChIKeyDSHYNGRKVKZGHG-IWFSRJKFSA-N
MW524.78 g/mol
LogP5.67
Rot. Bonds5

About 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 145490086) has the molecular formula C30H44N4O2S and a molecular weight of 524.78 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID145490086
Molecular FormulaC30H44N4O2S
Molecular Weight524.78 g/mol
Exact Mass524.32
IUPAC Name3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1C[C@@H](CC)C2C(=O)N(C)C(=O)C12.c1ccc2c(N3CCN(CC4CCCCC4)CC3)nsc2c1
InChIInChI=1S/C18H25N3S.C12H19NO2/c1-2-6-15(7-3-1)14-20-10-12-21(13-11-20)18-16-8-4-5-9-17(16)22-19-18;1-4-7-6-8(5-2)10-9(7)11(14)13(3)12(10)15/h4-5,8-9,15H,1-3,6-7,10-14H2;7-10H,4-6H2,1-3H3/t;7-,8?,9?,10?/m.1/s1
InChIKeyDSHYNGRKVKZGHG-IWFSRJKFSA-N
XLogP5.67
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 145490086) is 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1C[C@@H](CC)C2C(=O)N(C)C(=O)C12.c1ccc2c(N3CCN(CC4CCCCC4)CC3)nsc2c1.
What is the InChIKey of 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is DSHYNGRKVKZGHG-IWFSRJKFSA-N. The full InChI is InChI=1S/C18H25N3S.C12H19NO2/c1-2-6-15(7-3-1)14-20-10-12-21(13-11-20)18-16-8-4-5-9-17(16)22-19-18;1-4-7-6-8(5-2)10-9(7)11(14)13(3)12(10)15/h4-5,8-9,15H,1-3,6-7,10-14H2;7-10H,4-6H2,1-3H3/t;7-,8?,9?,10?/m.1/s1.
What are the key properties of 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 524.78 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 145490086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).