N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C29H31F3N6O3S — CID 58612030

About N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58612030) has the molecular formula C29H31F3N6O3S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58612030
• Molecular Formula: C29H31F3N6O3S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CN(CC(C)C)CCO4)n3)cccc2s1
• InChI: InChI=1S/C29H31F3N6O3S/c1-17(2)15-38-11-12-40-21(16-38)14-33-27-35-22(19-7-9-20(10-8-19)29(30,31)32)13-25(36-27)41-23-5-4-6-24-26(23)37-28(42-24)34-18(3)39/h4-10,13,17,21H,11-12,14-16H2,1-3H3,(H,33,35,36)(H,34,37,39)
• InChIKey: WHPMXNUXTMGLLQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 58612030) is N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CN(CC(C)C)CCO4)n3)cccc2s1.

What is the InChIKey of N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is WHPMXNUXTMGLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3S/c1-17(2)15-38-11-12-40-21(16-38)14-33-27-35-22(19-7-9-20(10-8-19)29(30,31)32)13-25(36-27)41-23-5-4-6-24-26(23)37-28(42-24)34-18(3)39/h4-10,13,17,21H,11-12,14-16H2,1-3H3,(H,33,35,36)(H,34,37,39).

What are the key properties of N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 600.67 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58612030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).