1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone

C25H33FN4OS — CID 10139215

IUPAC1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C25H33FN4OS/c26-20-8-7-19-5-4-6-22-24(21(19)15-20)28-25(32-22)27-16-18-9-13-30(14-10-18)23(31)17-29-11-2-1-3-12-29/h7-8,15,18H,1-6,9-14,16-17H2,(H,27,28)
InChIKeyZWVCAEVEKZEWBS-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.57
Rot. Bonds5

About 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone

1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 10139215) has the molecular formula C25H33FN4OS and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone
PubChem CID10139215
Molecular FormulaC25H33FN4OS
Molecular Weight456.63 g/mol
Exact Mass456.24
IUPAC Name1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C25H33FN4OS/c26-20-8-7-19-5-4-6-22-24(21(19)15-20)28-25(32-22)27-16-18-9-13-30(14-10-18)23(31)17-29-11-2-1-3-12-29/h7-8,15,18H,1-6,9-14,16-17H2,(H,27,28)
InChIKeyZWVCAEVEKZEWBS-UHFFFAOYSA-N
XLogP4.57
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone (CID 10139215) is 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone is O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1.
What is the InChIKey of 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone?
The InChIKey is ZWVCAEVEKZEWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4OS/c26-20-8-7-19-5-4-6-22-24(21(19)15-20)28-25(32-22)27-16-18-9-13-30(14-10-18)23(31)17-29-11-2-1-3-12-29/h7-8,15,18H,1-6,9-14,16-17H2,(H,27,28).
What are the key properties of 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone?
1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 456.63 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 10139215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).