2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate

C49H55N11O6S2 — CID 162072692

About 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate

2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 162072692) has the molecular formula C49H55N11O6S2 and a molecular weight of 958.18 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
• PubChem CID: 162072692
• Molecular Formula: C49H55N11O6S2
• Molecular Weight: 958.18 g/mol
• Exact Mass: 957.38
• IUPAC Name: 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
• SMILES: CCN(CC)CCOC(=O)Nc1cccc(CN2N=C(c3ccc(C#N)cc3)CSC2=O)c1.CN1CCN(CCOC(=O)Nc2cccc(CN3N=C(c4ccc(C#N)cc4)CSC3=O)c2)CC1
• InChI: InChI=1S/C25H28N6O3S.C24H27N5O3S/c1-29-9-11-30(12-10-29)13-14-34-24(32)27-22-4-2-3-20(15-22)17-31-25(33)35-18-23(28-31)21-7-5-19(16-26)6-8-21;1-3-28(4-2)12-13-32-23(30)26-21-7-5-6-19(14-21)16-29-24(31)33-17-22(27-29)20-10-8-18(15-25)9-11-20/h2-8,15H,9-14,17-18H2,1H3,(H,27,32);5-11,14H,3-4,12-13,16-17H2,1-2H3,(H,26,30)
• InChIKey: ZBHMSFGCQMGFFH-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 199.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.18
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?

The IUPAC name of 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 162072692) is 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

What is the SMILES notation for 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?

The canonical SMILES for 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is CCN(CC)CCOC(=O)Nc1cccc(CN2N=C(c3ccc(C#N)cc3)CSC2=O)c1.CN1CCN(CCOC(=O)Nc2cccc(CN3N=C(c4ccc(C#N)cc4)CSC3=O)c2)CC1.

What is the InChIKey of 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?

The InChIKey is ZBHMSFGCQMGFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S.C24H27N5O3S/c1-29-9-11-30(12-10-29)13-14-34-24(32)27-22-4-2-3-20(15-22)17-31-25(33)35-18-23(28-31)21-7-5-19(16-26)6-8-21;1-3-28(4-2)12-13-32-23(30)26-21-7-5-6-19(14-21)16-29-24(31)33-17-22(27-29)20-10-8-18(15-25)9-11-20/h2-8,15H,9-14,17-18H2,1H3,(H,27,32);5-11,14H,3-4,12-13,16-17H2,1-2H3,(H,26,30).

What are the key properties of 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?

2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 958.18 g/mol, XLogP of 7.95, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 162072692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).