1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane

C36H56N6O4S — CID 143176923

About 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane

1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane (PubChem CID 143176923) has the molecular formula C36H56N6O4S and a molecular weight of 668.95 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane
• PubChem CID: 143176923
• Molecular Formula: C36H56N6O4S
• Molecular Weight: 668.95 g/mol
• Exact Mass: 668.41
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane
• SMILES: C=S1(=O)CCN(Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)cc2)CC1.CC.CC
• InChI: InChI=1S/C32H44N6O4S.2C2H6/c1-32(2,3)29-23-30(38(35-29)27-9-5-25(6-10-27)24-37-16-21-43(4,40)22-17-37)34-31(39)33-26-7-11-28(12-8-26)42-20-15-36-13-18-41-19-14-36;2*1-2/h5-12,23H,4,13-22,24H2,1-3H3,(H2,33,34,39);2*1-2H3
• InChIKey: GRTUXLAAHMLCEQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.95
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane?

The IUPAC name of 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane (CID 143176923) is 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane?

The canonical SMILES for 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane is C=S1(=O)CCN(Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)cc2)CC1.CC.CC.

What is the InChIKey of 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane?

The InChIKey is GRTUXLAAHMLCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4S.2C2H6/c1-32(2,3)29-23-30(38(35-29)27-9-5-25(6-10-27)24-37-16-21-43(4,40)22-17-37)34-31(39)33-26-7-11-28(12-8-26)42-20-15-36-13-18-41-19-14-36;2*1-2/h5-12,23H,4,13-22,24H2,1-3H3,(H2,33,34,39);2*1-2H3.

What are the key properties of 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane?

1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane has a molecular weight of 668.95 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane is sourced from PubChem (CID 143176923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).