2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C29H28FN5O5S — CID 166792693

About 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792693) has the molecular formula C29H28FN5O5S and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• PubChem CID: 166792693
• Molecular Formula: C29H28FN5O5S
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.18
• IUPAC Name: 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• SMILES: COc1ccccc1N(C)C(=O)COc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)C(C)C(N)=O)nc2N)cc1
• InChI: InChI=1S/C29H28FN5O5S/c1-17(28(32)38)35(20-12-10-19(30)11-13-20)29-33-27(31)26(41-29)25(37)18-8-14-21(15-9-18)40-16-24(36)34(2)22-6-4-5-7-23(22)39-3/h4-15,17H,16,31H2,1-3H3,(H2,32,38)
• InChIKey: LXYGCDJHYSSDKP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 141.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The IUPAC name of 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792693) is 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

What is the SMILES notation for 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The canonical SMILES for 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is COc1ccccc1N(C)C(=O)COc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)C(C)C(N)=O)nc2N)cc1.

What is the InChIKey of 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The InChIKey is LXYGCDJHYSSDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5S/c1-17(28(32)38)35(20-12-10-19(30)11-13-20)29-33-27(31)26(41-29)25(37)18-8-14-21(15-9-18)40-16-24(36)34(2)22-6-4-5-7-23(22)39-3/h4-15,17H,16,31H2,1-3H3,(H2,32,38).

What are the key properties of 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 577.64 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[4-amino-5-[4-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).