1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol

C25H32FN5OS — CID 70823619

IUPAC1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCCc1c(F)cc2cccnc2c1N1CCCN(Cc2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C25H32FN5OS/c1-2-21-22(26)15-18-5-3-8-27-23(18)24(21)30-10-4-9-29(13-14-30)16-19-17-33-25(28-19)31-11-6-20(32)7-12-31/h3,5,8,15,17,20,32H,2,4,6-7,9-14,16H2,1H3
InChIKeyYHGBJNBJSXOVRE-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.07
Rot. Bonds5

About 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol

1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol (PubChem CID 70823619) has the molecular formula C25H32FN5OS and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
PubChem CID70823619
Molecular FormulaC25H32FN5OS
Molecular Weight469.63 g/mol
Exact Mass469.23
IUPAC Name1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCCc1c(F)cc2cccnc2c1N1CCCN(Cc2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C25H32FN5OS/c1-2-21-22(26)15-18-5-3-8-27-23(18)24(21)30-10-4-9-29(13-14-30)16-19-17-33-25(28-19)31-11-6-20(32)7-12-31/h3,5,8,15,17,20,32H,2,4,6-7,9-14,16H2,1H3
InChIKeyYHGBJNBJSXOVRE-UHFFFAOYSA-N
XLogP4.07
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol (CID 70823619) is 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol is CCc1c(F)cc2cccnc2c1N1CCCN(Cc2csc(N3CCC(O)CC3)n2)CC1.
What is the InChIKey of 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The InChIKey is YHGBJNBJSXOVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5OS/c1-2-21-22(26)15-18-5-3-8-27-23(18)24(21)30-10-4-9-29(13-14-30)16-19-17-33-25(28-19)31-11-6-20(32)7-12-31/h3,5,8,15,17,20,32H,2,4,6-7,9-14,16H2,1H3.
What are the key properties of 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol?
1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol has a molecular weight of 469.63 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(7-ethyl-6-fluoroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 70823619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).