1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

C34H40F3N7O3S — CID 143904188

About 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 143904188) has the molecular formula C34H40F3N7O3S and a molecular weight of 683.80 g/mol. Its IUPAC name is 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
• PubChem CID: 143904188
• Molecular Formula: C34H40F3N7O3S
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.29
• IUPAC Name: 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(C)=O)cn3C2CCCN(CCN(CC)CC)C2)cn1
• InChI: InChI=1S/C34H40F3N7O3S/c1-5-38-33(47)41-30-16-24(32-40-29(20-48-32)34(35,36)37)26(17-39-30)22-10-11-28-25(15-22)31(46)27(21(4)45)19-44(28)23-9-8-12-43(18-23)14-13-42(6-2)7-3/h10-11,15-17,19-20,23H,5-9,12-14,18H2,1-4H3,(H2,38,39,41,47)
• InChIKey: SEEHIRMTRWYJIA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?

The IUPAC name of 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (CID 143904188) is 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

What is the SMILES notation for 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?

The canonical SMILES for 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(C)=O)cn3C2CCCN(CCN(CC)CC)C2)cn1.

What is the InChIKey of 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?

The InChIKey is SEEHIRMTRWYJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O3S/c1-5-38-33(47)41-30-16-24(32-40-29(20-48-32)34(35,36)37)26(17-39-30)22-10-11-28-25(15-22)31(46)27(21(4)45)19-44(28)23-9-8-12-43(18-23)14-13-42(6-2)7-3/h10-11,15-17,19-20,23H,5-9,12-14,18H2,1-4H3,(H2,38,39,41,47).

What are the key properties of 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?

1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 683.80 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-acetyl-1-[1-[2-(diethylamino)ethyl]piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 143904188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).