N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide

C30H30F3N5O5S2 — CID 143904027

About N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide

N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide (PubChem CID 143904027) has the molecular formula C30H30F3N5O5S2 and a molecular weight of 661.73 g/mol. Its IUPAC name is N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide
• PubChem CID: 143904027
• Molecular Formula: C30H30F3N5O5S2
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.16
• IUPAC Name: N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(C)=O)cn3[C@H]2CCCN(CCS(C)(=O)=O)C2)cn1
• InChI: InChI=1S/C30H30F3N5O5S2/c1-17(39)24-15-38(20-5-4-8-37(14-20)9-10-45(3,42)43)25-7-6-19(11-22(25)28(24)41)23-13-34-27(35-18(2)40)12-21(23)29-36-26(16-44-29)30(31,32)33/h6-7,11-13,15-16,20H,4-5,8-10,14H2,1-3H3,(H,34,35,40)/t20-/m0/s1
• InChIKey: HLHGGDAXWQRYCF-FQEVSTJZSA-N
• XLogP: 5.05
• TPSA: 131.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide (CID 143904027) is N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(C)=O)cn3[C@H]2CCCN(CCS(C)(=O)=O)C2)cn1.

What is the InChIKey of N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide?

The InChIKey is HLHGGDAXWQRYCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30F3N5O5S2/c1-17(39)24-15-38(20-5-4-8-37(14-20)9-10-45(3,42)43)25-7-6-19(11-22(25)28(24)41)23-13-34-27(35-18(2)40)12-21(23)29-36-26(16-44-29)30(31,32)33/h6-7,11-13,15-16,20H,4-5,8-10,14H2,1-3H3,(H,34,35,40)/t20-/m0/s1.

What are the key properties of N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide?

N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide has a molecular weight of 661.73 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-acetyl-1-[(3S)-1-(2-methylsulfonylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 143904027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).