4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

About 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (PubChem CID 71588921) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name	4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
PubChem CID	71588921
Molecular Formula	C33H40N4O5S
Molecular Weight	604.77 g/mol
Exact Mass	604.27
IUPAC Name	4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
SMILES	CN(C)CCCOc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChI	InChI=1S/C33H40N4O5S/c1-36(2)16-3-19-42-31-15-14-29(35-33(39)27-10-11-27)22-30(31)25-6-8-26(9-7-25)32(38)34-28-12-4-24(5-13-28)23-37-17-20-43(40,41)21-18-37/h4-9,12-15,22,27H,3,10-11,16-21,23H2,1-2H3,(H,34,38)(H,35,39)
InChIKey	QTNOJSKUUGPUNV-UHFFFAOYSA-N
XLogP	4.52
TPSA	108.05 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?

The IUPAC name of 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (CID 71588921) is 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?

The canonical SMILES for 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is CN(C)CCCOc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1.

What is the InChIKey of 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?

The InChIKey is QTNOJSKUUGPUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-36(2)16-3-19-42-31-15-14-29(35-33(39)27-10-11-27)22-30(31)25-6-8-26(9-7-25)32(38)34-28-12-4-24(5-13-28)23-37-17-20-43(40,41)21-18-37/h4-9,12-15,22,27H,3,10-11,16-21,23H2,1-2H3,(H,34,38)(H,35,39).

What are the key properties of 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?

4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide has a molecular weight of 604.77 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 71588921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).