2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C25H29F6N5O6S — CID 155857355

About 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857355) has the molecular formula C25H29F6N5O6S and a molecular weight of 641.59 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155857355
• Molecular Formula: C25H29F6N5O6S
• Molecular Weight: 641.59 g/mol
• Exact Mass: 641.17
• IUPAC Name: 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(NCC4CC4)ccc23)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N5O2S.2C2HF3O2/c1-4-26(10-9-25(2)3)21(27)18-13-23-20(29-18)19-16-8-7-15(11-17(16)28-24-19)22-12-14-5-6-14;2*3-2(4,5)1(6)7/h7-8,11,13-14,22H,4-6,9-10,12H2,1-3H3;2*(H,6,7)
• InChIKey: URIUHJFTYSGCDR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 149.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155857355) is 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(NCC4CC4)ccc23)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is URIUHJFTYSGCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.2C2HF3O2/c1-4-26(10-9-25(2)3)21(27)18-13-23-20(29-18)19-16-8-7-15(11-17(16)28-24-19)22-12-14-5-6-14;2*3-2(4,5)1(6)7/h7-8,11,13-14,22H,4-6,9-10,12H2,1-3H3;2*(H,6,7).

What are the key properties of 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 641.59 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,3-thiazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).