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

C29H28F3N5O5S — CID 59416167

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

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 59416167) has the molecular formula C29H28F3N5O5S and a molecular weight of 615.63 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 59416167
• Molecular Formula: C29H28F3N5O5S
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.18
• IUPAC Name: ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3C2CCOCC2)cn1
• InChI: InChI=1S/C29H28F3N5O5S/c1-3-33-28(40)36-24-12-18(26-35-23(15-43-26)29(30,31)32)20(13-34-24)16-5-6-22-19(11-16)25(38)21(27(39)42-4-2)14-37(22)17-7-9-41-10-8-17/h5-6,11-15,17H,3-4,7-10H2,1-2H3,(H2,33,34,36,40)
• InChIKey: IKUONMTUWJUXHG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate (CID 59416167) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3C2CCOCC2)cn1.

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

The InChIKey is IKUONMTUWJUXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O5S/c1-3-33-28(40)36-24-12-18(26-35-23(15-43-26)29(30,31)32)20(13-34-24)16-5-6-22-19(11-16)25(38)21(27(39)42-4-2)14-37(22)17-7-9-41-10-8-17/h5-6,11-15,17H,3-4,7-10H2,1-2H3,(H2,33,34,36,40).

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

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 615.63 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59416167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).