2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C20H25N3O3S — CID 139635978

IUPAC2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1CCCCNCCc1cccc2c1S(=O)C=N2
InChIInChI=1S/C20H25N3O3S/c24-19-15-6-4-7-16(15)20(25)23(19)12-2-1-10-21-11-9-14-5-3-8-17-18(14)27(26)13-22-17/h3,5,8,13,15-16,21H,1-2,4,6-7,9-12H2
InChIKeyWXBNXGOBFIWIGM-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.16
Rot. Bonds8

About 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 139635978) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID139635978
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1CCCCNCCc1cccc2c1S(=O)C=N2
InChIInChI=1S/C20H25N3O3S/c24-19-15-6-4-7-16(15)20(25)23(19)12-2-1-10-21-11-9-14-5-3-8-17-18(14)27(26)13-22-17/h3,5,8,13,15-16,21H,1-2,4,6-7,9-12H2
InChIKeyWXBNXGOBFIWIGM-UHFFFAOYSA-N
XLogP2.16
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole
CID 616945
2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 19092102
2-(4-chlorobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512946
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512967
2-[3-(5-amino-2-oxo-1-pyridinyl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512427
2-(2-aminoethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 84658476
2-[[2-(aminomethyl)phenyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980082
(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 90477926
2-[(2-hydroxyphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114332832
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 139635978) is 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C1C2CCCC2C(=O)N1CCCCNCCc1cccc2c1S(=O)C=N2.
What is the InChIKey of 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is WXBNXGOBFIWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c24-19-15-6-4-7-16(15)20(25)23(19)12-2-1-10-21-11-9-14-5-3-8-17-18(14)27(26)13-22-17/h3,5,8,13,15-16,21H,1-2,4,6-7,9-12H2.
What are the key properties of 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 387.51 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-oxo-1,3-benzothiazol-7-yl)ethylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 139635978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).