4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide

C22H22F3N5O4S — CID 40581253

About 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40581253) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40581253
• Molecular Formula: C22H22F3N5O4S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.13
• IUPAC Name: 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H22F3N5O4S/c1-21(2,3)28-19(32)16(13-8-5-9-34-13)30(12-7-4-6-11(10-12)22(23,24)25)20(33)17-14(26)15(18(27)31)29-35-17/h4-10,16H,26H2,1-3H3,(H2,27,31)(H,28,32)/t16-/m0/s1
• InChIKey: XQWCQVAQGRAHOS-INIZCTEOSA-N
• XLogP: 3.74
• TPSA: 144.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide (CID 40581253) is 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is XQWCQVAQGRAHOS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-21(2,3)28-19(32)16(13-8-5-9-34-13)30(12-7-4-6-11(10-12)22(23,24)25)20(33)17-14(26)15(18(27)31)29-35-17/h4-10,16H,26H2,1-3H3,(H2,27,31)(H,28,32)/t16-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 509.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40581253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).