1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

C107H135N19O15S2 — CID 157210458

About 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (PubChem CID 157210458) has the molecular formula C107H135N19O15S2 and a molecular weight of 1991.51 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
• PubChem CID: 157210458
• Molecular Formula: C107H135N19O15S2
• Molecular Weight: 1991.51 g/mol
• Exact Mass: 1989.98
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CN1C(=O)C2(C)CC(C)(C(=O)NCc3ccc(-n4nc(C(C)(C)C)cc4NC(=O)Nc4ccc(OCCc5cccnc5)cc4)cc3)CC(C)(C2)C1=O
• InChI: InChI=1S/C41H49N7O5.C35H44N6O5S.C31H42N6O5S/c1-38(2,3)32-21-33(45-37(52)44-29-12-16-31(17-13-29)53-20-18-27-9-8-19-42-22-27)48(46-32)30-14-10-28(11-15-30)23-43-34(49)39(4)24-40(5)26-41(6,25-39)36(51)47(7)35(40)50;1-35(2,3)32-24-33(41(38-32)27-10-8-26(9-11-27)25-40-17-22-47(43,44)23-18-40)37-34(42)36-30-12-13-31(29-7-5-4-6-28(29)30)46-21-16-39-14-19-45-20-15-39;1-31(2,3)28-22-29(37(34-28)26-8-4-24(5-9-26)23-36-15-20-43(39,40)21-16-36)33-30(38)32-25-6-10-27(11-7-25)42-19-14-35-12-17-41-18-13-35/h8-17,19,21-22H,18,20,23-26H2,1-7H3,(H,43,49)(H2,44,45,52);4-13,24H,14-23,25H2,1-3H3,(H2,36,37,42);4-11,22H,12-21,23H2,1-3H3,(H2,32,33,38)
• InChIKey: ARVHCGNTOQOTTG-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 383.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.51
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The IUPAC name of 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (CID 157210458) is 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The canonical SMILES for 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CN1C(=O)C2(C)CC(C)(C(=O)NCc3ccc(-n4nc(C(C)(C)C)cc4NC(=O)Nc4ccc(OCCc5cccnc5)cc4)cc3)CC(C)(C2)C1=O.

What is the InChIKey of 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The InChIKey is ARVHCGNTOQOTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N7O5.C35H44N6O5S.C31H42N6O5S/c1-38(2,3)32-21-33(45-37(52)44-29-12-16-31(17-13-29)53-20-18-27-9-8-19-42-22-27)48(46-32)30-14-10-28(11-15-30)23-43-34(49)39(4)24-40(5)26-41(6,25-39)36(51)47(7)35(40)50;1-35(2,3)32-24-33(41(38-32)27-10-8-26(9-11-27)25-40-17-22-47(43,44)23-18-40)37-34(42)36-30-12-13-31(29-7-5-4-6-28(29)30)46-21-16-39-14-19-45-20-15-39;1-31(2,3)28-22-29(37(34-28)26-8-4-24(5-9-26)23-36-15-20-43(39,40)21-16-36)33-30(38)32-25-6-10-27(11-7-25)42-19-14-35-12-17-41-18-13-35/h8-17,19,21-22H,18,20,23-26H2,1-7H3,(H,43,49)(H2,44,45,52);4-13,24H,14-23,25H2,1-3H3,(H2,36,37,42);4-11,22H,12-21,23H2,1-3H3,(H2,32,33,38).

What are the key properties of 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide has a molecular weight of 1991.51 g/mol, XLogP of 15.31, 28 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is sourced from PubChem (CID 157210458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).