N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

C26H34F3N3O3S — CID 46833526

About N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 46833526) has the molecular formula C26H34F3N3O3S and a molecular weight of 525.64 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
• PubChem CID: 46833526
• Molecular Formula: C26H34F3N3O3S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
• SMILES: CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1CC1(O)CCC1
• InChI: InChI=1S/C26H34F3N3O3S/c1-24(2,3)21-14-32(16-25(34)10-6-11-25)23(36-21)30-22(33)19-13-17(26(27,28)29)8-9-20(19)35-15-18-7-5-12-31(18)4/h8-9,13-14,18,34H,5-7,10-12,15-16H2,1-4H3/b30-23+/t18-/m0/s1
• InChIKey: BVGSIPRPKQOJOD-YMPZRUMFSA-N
• XLogP: 4.99
• TPSA: 67.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 46833526) is N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1CC1(O)CCC1.

What is the InChIKey of N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The InChIKey is BVGSIPRPKQOJOD-YMPZRUMFSA-N. The full InChI is InChI=1S/C26H34F3N3O3S/c1-24(2,3)21-14-32(16-25(34)10-6-11-25)23(36-21)30-22(33)19-13-17(26(27,28)29)8-9-20(19)35-15-18-7-5-12-31(18)4/h8-9,13-14,18,34H,5-7,10-12,15-16H2,1-4H3/b30-23+/t18-/m0/s1.

What are the key properties of N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 525.64 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46833526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).