4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C20H26N2OS2 — CID 23327983

IUPAC4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(C3SCCS3)cc1)C2
InChIInChI=1S/C20H26N2OS2/c1-19(2)15-8-9-20(19,3)16(12-15)21-22-17(23)13-4-6-14(7-5-13)18-24-10-11-25-18/h4-7,15,18H,8-12H2,1-3H3,(H,22,23)/b21-16+/t15-,20-/m0/s1
InChIKeyUDGZUJBQHQEVIR-JCHRWMFYSA-N
MW374.58 g/mol
LogP5.10
Rot. Bonds3

About 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 23327983) has the molecular formula C20H26N2OS2 and a molecular weight of 374.58 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID23327983
Molecular FormulaC20H26N2OS2
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(C3SCCS3)cc1)C2
InChIInChI=1S/C20H26N2OS2/c1-19(2)15-8-9-20(19,3)16(12-15)21-22-17(23)13-4-6-14(7-5-13)18-24-10-11-25-18/h4-7,15,18H,8-12H2,1-3H3,(H,22,23)/b21-16+/t15-,20-/m0/s1
InChIKeyUDGZUJBQHQEVIR-JCHRWMFYSA-N
XLogP5.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 23327983) is 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(C3SCCS3)cc1)C2.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is UDGZUJBQHQEVIR-JCHRWMFYSA-N. The full InChI is InChI=1S/C20H26N2OS2/c1-19(2)15-8-9-20(19,3)16(12-15)21-22-17(23)13-4-6-14(7-5-13)18-24-10-11-25-18/h4-7,15,18H,8-12H2,1-3H3,(H,22,23)/b21-16+/t15-,20-/m0/s1.
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 374.58 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 23327983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).