ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate

C27H25FN6O3S — CID 66959722

IUPACethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cnc(N3CCC4(C=C(c5ccc(F)cc5)c5ccccc5O4)CC3)s2)n1
InChIInChI=1S/C27H25FN6O3S/c1-2-36-24(35)17-34-31-25(30-32-34)23-16-29-26(38-23)33-13-11-27(12-14-33)15-21(18-7-9-19(28)10-8-18)20-5-3-4-6-22(20)37-27/h3-10,15-16H,2,11-14,17H2,1H3
InChIKeyQLIVDBKNVNKWBY-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.36
Rot. Bonds6

About ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate

ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate (PubChem CID 66959722) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
PubChem CID66959722
Molecular FormulaC27H25FN6O3S
Molecular Weight532.60 g/mol
Exact Mass532.17
IUPAC Nameethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cnc(N3CCC4(C=C(c5ccc(F)cc5)c5ccccc5O4)CC3)s2)n1
InChIInChI=1S/C27H25FN6O3S/c1-2-36-24(35)17-34-31-25(30-32-34)23-16-29-26(38-23)33-13-11-27(12-14-33)15-21(18-7-9-19(28)10-8-18)20-5-3-4-6-22(20)37-27/h3-10,15-16H,2,11-14,17H2,1H3
InChIKeyQLIVDBKNVNKWBY-UHFFFAOYSA-N
XLogP4.36
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate (CID 66959722) is ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2cnc(N3CCC4(C=C(c5ccc(F)cc5)c5ccccc5O4)CC3)s2)n1.
What is the InChIKey of ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate?
The InChIKey is QLIVDBKNVNKWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-2-36-24(35)17-34-31-25(30-32-34)23-16-29-26(38-23)33-13-11-27(12-14-33)15-21(18-7-9-19(28)10-8-18)20-5-3-4-6-22(20)37-27/h3-10,15-16H,2,11-14,17H2,1H3.
What are the key properties of ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate?
ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate has a molecular weight of 532.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate is sourced from PubChem (CID 66959722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).