2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide

C31H32F3N5O5S2 — CID 134415255

About 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide

2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (PubChem CID 134415255) has the molecular formula C31H32F3N5O5S2 and a molecular weight of 675.76 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
• PubChem CID: 134415255
• Molecular Formula: C31H32F3N5O5S2
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.18
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)c2ccc3nc(N4CCC(NCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)CC4)sc3c2)CC1
• InChI: InChI=1S/C31H32F3N5O5S2/c1-30(12-13-30)46(41,42)38-28(40)19-8-9-23-25(16-19)45-29(36-23)39-14-10-20(11-15-39)35-17-22-26(37-44-27(22)18-6-7-18)21-4-2-3-5-24(21)43-31(32,33)34/h2-5,8-9,16,18,20,35H,6-7,10-15,17H2,1H3,(H,38,40)
• InChIKey: UUNCIAFJHOWWKF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (CID 134415255) is 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is CC1(S(=O)(=O)NC(=O)c2ccc3nc(N4CCC(NCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)CC4)sc3c2)CC1.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The InChIKey is UUNCIAFJHOWWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O5S2/c1-30(12-13-30)46(41,42)38-28(40)19-8-9-23-25(16-19)45-29(36-23)39-14-10-20(11-15-39)35-17-22-26(37-44-27(22)18-6-7-18)21-4-2-3-5-24(21)43-31(32,33)34/h2-5,8-9,16,18,20,35H,6-7,10-15,17H2,1H3,(H,38,40).

What are the key properties of 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 675.76 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134415255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).