1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea

C30H37N5O3S — CID 143269437

About 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea

1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea (PubChem CID 143269437) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea.

Molecular Properties

• Compound Name: 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea
• PubChem CID: 143269437
• Molecular Formula: C30H37N5O3S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.26
• IUPAC Name: 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea
• SMILES: C/N=C(/C=C(\Cc1ccc(CN2CCS(=O)(=O)CC2)cc1)NC(=O)Nc1ccc2ccccc2n1)C(C)(C)C
• InChI: InChI=1S/C30H37N5O3S/c1-30(2,3)27(31-4)20-25(32-29(36)34-28-14-13-24-7-5-6-8-26(24)33-28)19-22-9-11-23(12-10-22)21-35-15-17-39(37,38)18-16-35/h5-14,20H,15-19,21H2,1-4H3,(H2,32,33,34,36)/b25-20+,31-27-
• InChIKey: SMNYPIOYPIOBSR-UNGGUWGQSA-N
• XLogP: 4.83
• TPSA: 103.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea?

The IUPAC name of 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea (CID 143269437) is 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea.

What is the SMILES notation for 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea?

The canonical SMILES for 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea is C/N=C(/C=C(\Cc1ccc(CN2CCS(=O)(=O)CC2)cc1)NC(=O)Nc1ccc2ccccc2n1)C(C)(C)C.

What is the InChIKey of 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea?

The InChIKey is SMNYPIOYPIOBSR-UNGGUWGQSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-30(2,3)27(31-4)20-25(32-29(36)34-28-14-13-24-7-5-6-8-26(24)33-28)19-22-9-11-23(12-10-22)21-35-15-17-39(37,38)18-16-35/h5-14,20H,15-19,21H2,1-4H3,(H2,32,33,34,36)/b25-20+,31-27-.

What are the key properties of 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea?

1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea has a molecular weight of 547.73 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5,5-dimethyl-4-methyliminohex-2-en-2-yl]-3-quinolin-2-ylurea is sourced from PubChem (CID 143269437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).