1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one

C29H26F2N4O2S — CID 118575255

IUPAC1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESCOc1ccc(N2C(=O)c3ccc(-c4cncs4)cc3NC23CCN(Cc2ccc(F)c(F)c2)CC3)cc1
InChIInChI=1S/C29H26F2N4O2S/c1-37-22-6-4-21(5-7-22)35-28(36)23-8-3-20(27-16-32-18-38-27)15-26(23)33-29(35)10-12-34(13-11-29)17-19-2-9-24(30)25(31)14-19/h2-9,14-16,18,33H,10-13,17H2,1H3
InChIKeyTYWWQGODIUGLBB-UHFFFAOYSA-N
MW532.62 g/mol
LogP6.16
Rot. Bonds5

About 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one

1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one (PubChem CID 118575255) has the molecular formula C29H26F2N4O2S and a molecular weight of 532.62 g/mol. Its IUPAC name is 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one
PubChem CID118575255
Molecular FormulaC29H26F2N4O2S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESCOc1ccc(N2C(=O)c3ccc(-c4cncs4)cc3NC23CCN(Cc2ccc(F)c(F)c2)CC3)cc1
InChIInChI=1S/C29H26F2N4O2S/c1-37-22-6-4-21(5-7-22)35-28(36)23-8-3-20(27-16-32-18-38-27)15-26(23)33-29(35)10-12-34(13-11-29)17-19-2-9-24(30)25(31)14-19/h2-9,14-16,18,33H,10-13,17H2,1H3
InChIKeyTYWWQGODIUGLBB-UHFFFAOYSA-N
XLogP6.16
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one (CID 118575255) is 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one is COc1ccc(N2C(=O)c3ccc(-c4cncs4)cc3NC23CCN(Cc2ccc(F)c(F)c2)CC3)cc1.
What is the InChIKey of 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The InChIKey is TYWWQGODIUGLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O2S/c1-37-22-6-4-21(5-7-22)35-28(36)23-8-3-20(27-16-32-18-38-27)15-26(23)33-29(35)10-12-34(13-11-29)17-19-2-9-24(30)25(31)14-19/h2-9,14-16,18,33H,10-13,17H2,1H3.
What are the key properties of 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one?
1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one has a molecular weight of 532.62 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(1,3-thiazol-5-yl)spiro[1H-quinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 118575255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).