ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate

C25H27FN4O3S — CID 66609191

IUPACethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)s2)CC1
InChIInChI=1S/C25H27FN4O3S/c1-2-33-23(31)16-30-13-11-18(12-14-30)24-27-15-22(34-24)17-7-9-19(10-8-17)28-25(32)29-21-6-4-3-5-20(21)26/h3-10,15,18H,2,11-14,16H2,1H3,(H2,28,29,32)
InChIKeyIJAKEFBKCPGNJH-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.34
Rot. Bonds7

About ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate

ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate (PubChem CID 66609191) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
PubChem CID66609191
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Nameethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)s2)CC1
InChIInChI=1S/C25H27FN4O3S/c1-2-33-23(31)16-30-13-11-18(12-14-30)24-27-15-22(34-24)17-7-9-19(10-8-17)28-25(32)29-21-6-4-3-5-20(21)26/h3-10,15,18H,2,11-14,16H2,1H3,(H2,28,29,32)
InChIKeyIJAKEFBKCPGNJH-UHFFFAOYSA-N
XLogP5.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate (CID 66609191) is ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)s2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The InChIKey is IJAKEFBKCPGNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-2-33-23(31)16-30-13-11-18(12-14-30)24-27-15-22(34-24)17-7-9-19(10-8-17)28-25(32)29-21-6-4-3-5-20(21)26/h3-10,15,18H,2,11-14,16H2,1H3,(H2,28,29,32).
What are the key properties of ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate has a molecular weight of 482.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 66609191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).