ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate

C35H42F3N7O4S — CID 59416114

About ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate

ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate (PubChem CID 59416114) has the molecular formula C35H42F3N7O4S and a molecular weight of 713.83 g/mol. Its IUPAC name is ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 59416114
• Molecular Formula: C35H42F3N7O4S
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.30
• IUPAC Name: ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCCN(CCN(CC)CC)C2)cn1
• InChI: InChI=1S/C35H42F3N7O4S/c1-5-39-34(48)42-30-17-24(32-41-29(21-50-32)35(36,37)38)26(18-40-30)22-11-12-28-25(16-22)31(46)27(33(47)49-8-4)20-45(28)23-10-9-13-44(19-23)15-14-43(6-2)7-3/h11-12,16-18,20-21,23H,5-10,13-15,19H2,1-4H3,(H2,39,40,42,48)/t23-/m0/s1
• InChIKey: IKBYREXRCJHDPG-QHCPKHFHSA-N
• XLogP: 6.50
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate (CID 59416114) is ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCCN(CCN(CC)CC)C2)cn1.

What is the InChIKey of ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?

The InChIKey is IKBYREXRCJHDPG-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H42F3N7O4S/c1-5-39-34(48)42-30-17-24(32-41-29(21-50-32)35(36,37)38)26(18-40-30)22-11-12-28-25(16-22)31(46)27(33(47)49-8-4)20-45(28)23-10-9-13-44(19-23)15-14-43(6-2)7-3/h11-12,16-18,20-21,23H,5-10,13-15,19H2,1-4H3,(H2,39,40,42,48)/t23-/m0/s1.

What are the key properties of ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?

ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 713.83 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(3S)-1-[2-(diethylamino)ethyl]piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59416114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).