N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C34H33F3N6O2S — CID 58612006

About N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58612006) has the molecular formula C34H33F3N6O2S and a molecular weight of 646.74 g/mol. Its IUPAC name is N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58612006
• Molecular Formula: C34H33F3N6O2S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.23
• IUPAC Name: N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-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(NC(C)(C)C4CCCN4Cc4ccccc4)n3)cccc2s1
• InChI: InChI=1S/C34H33F3N6O2S/c1-21(44)38-32-41-30-26(11-7-12-27(30)46-32)45-29-19-25(23-14-16-24(17-15-23)34(35,36)37)39-31(40-29)42-33(2,3)28-13-8-18-43(28)20-22-9-5-4-6-10-22/h4-7,9-12,14-17,19,28H,8,13,18,20H2,1-3H3,(H,38,41,44)(H,39,40,42)
• InChIKey: NQQKXJYRNYCQIL-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 58612006) is N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

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

The canonical SMILES for N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-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(NC(C)(C)C4CCCN4Cc4ccccc4)n3)cccc2s1.

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

The InChIKey is NQQKXJYRNYCQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O2S/c1-21(44)38-32-41-30-26(11-7-12-27(30)46-32)45-29-19-25(23-14-16-24(17-15-23)34(35,36)37)39-31(40-29)42-33(2,3)28-13-8-18-43(28)20-22-9-5-4-6-10-22/h4-7,9-12,14-17,19,28H,8,13,18,20H2,1-3H3,(H,38,41,44)(H,39,40,42).

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

N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 646.74 g/mol, XLogP of 8.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58612006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).