N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide

C22H22FN3O2S2 — CID 18899137

About N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide

N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide (PubChem CID 18899137) has the molecular formula C22H22FN3O2S2 and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide.

Molecular Properties

• Compound Name: N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
• PubChem CID: 18899137
• Molecular Formula: C22H22FN3O2S2
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
• SMILES: CCCC(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
• InChI: InChI=1S/C22H22FN3O2S2/c1-3-5-20(27)24-17-6-4-7-18(12-17)30-14(2)21(28)26-22-25-19(13-29-22)15-8-10-16(23)11-9-15/h4,6-14H,3,5H2,1-2H3,(H,24,27)(H,25,26,28)
• InChIKey: PIBZOLSTWCOXAD-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide?

The IUPAC name of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide (CID 18899137) is N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide.

What is the SMILES notation for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide?

The canonical SMILES for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1.

What is the InChIKey of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide?

The InChIKey is PIBZOLSTWCOXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S2/c1-3-5-20(27)24-17-6-4-7-18(12-17)30-14(2)21(28)26-22-25-19(13-29-22)15-8-10-16(23)11-9-15/h4,6-14H,3,5H2,1-2H3,(H,24,27)(H,25,26,28).

What are the key properties of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide?

N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide has a molecular weight of 443.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18899137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).