N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide

About N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide

N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide (PubChem CID 134382380) has the molecular formula C35H43N3O2S and a molecular weight of 569.82 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide.

Molecular Properties

Compound Name	N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide
PubChem CID	134382380
Molecular Formula	C35H43N3O2S
Molecular Weight	569.82 g/mol
Exact Mass	569.31
IUPAC Name	N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide
SMILES	Cc1ccccc1CN1COC/C(=C\c2ccc(C(=O)NCCCN(C)C3CCCCC3)cc2)Sc2ccccc21
InChI	InChI=1S/C35H43N3O2S/c1-27-11-6-7-12-30(27)24-38-26-40-25-32(41-34-16-9-8-15-33(34)38)23-28-17-19-29(20-18-28)35(39)36-21-10-22-37(2)31-13-4-3-5-14-31/h6-9,11-12,15-20,23,31H,3-5,10,13-14,21-22,24-26H2,1-2H3,(H,36,39)/b32-23+
InChIKey	QMOAMWQIKBDPQJ-AWSUPERCSA-N
XLogP	7.51
TPSA	44.81 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide?

The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide (CID 134382380) is N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide.

What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide?

The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide is Cc1ccccc1CN1COC/C(=C\c2ccc(C(=O)NCCCN(C)C3CCCCC3)cc2)Sc2ccccc21.

What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide?

The InChIKey is QMOAMWQIKBDPQJ-AWSUPERCSA-N. The full InChI is InChI=1S/C35H43N3O2S/c1-27-11-6-7-12-30(27)24-38-26-40-25-32(41-34-16-9-8-15-33(34)38)23-28-17-19-29(20-18-28)35(39)36-21-10-22-37(2)31-13-4-3-5-14-31/h6-9,11-12,15-20,23,31H,3-5,10,13-14,21-22,24-26H2,1-2H3,(H,36,39)/b32-23+.

What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide?

N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide has a molecular weight of 569.82 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(E)-[1-[(2-methylphenyl)methyl]-2H-3,6,1-benzoxathiazocin-5-ylidene]methyl]benzamide is sourced from PubChem (CID 134382380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).