N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide

C27H35N5O3S — CID 21229802

About N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide

N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide (PubChem CID 21229802) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide
• PubChem CID: 21229802
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide
• SMILES: CCN(CC)c1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1
• InChI: InChI=1S/C27H35N5O3S/c1-3-31(4-2)23-16-14-21(15-17-23)20-28-32(19-18-26(33)29-22-10-6-5-7-11-22)27-24-12-8-9-13-25(24)36(34,35)30-27/h8-9,12-17,20,22H,3-7,10-11,18-19H2,1-2H3,(H,29,33)/b28-20+
• InChIKey: GYEWIHFDZSFPGK-VFCFBJKWSA-N
• XLogP: 4.16
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide?

The IUPAC name of N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide (CID 21229802) is N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide.

What is the SMILES notation for N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide?

The canonical SMILES for N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide is CCN(CC)c1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1.

What is the InChIKey of N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide?

The InChIKey is GYEWIHFDZSFPGK-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-3-31(4-2)23-16-14-21(15-17-23)20-28-32(19-18-26(33)29-22-10-6-5-7-11-22)27-24-12-8-9-13-25(24)36(34,35)30-27/h8-9,12-17,20,22H,3-7,10-11,18-19H2,1-2H3,(H,29,33)/b28-20+.

What are the key properties of N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide?

N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide has a molecular weight of 509.68 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide is sourced from PubChem (CID 21229802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).