5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one

C25H29FN4OS — CID 90666903

IUPAC5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CC(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIInChI=1S/C25H29FN4OS/c26-18-3-4-19-20(14-27-21(19)13-18)17-5-9-29(10-6-17)15-16-11-22-24(23(31)12-16)32-25(28-22)30-7-1-2-8-30/h3-4,13-14,16-17,27H,1-2,5-12,15H2
InChIKeyGYWXJONOYHIRDG-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.99
Rot. Bonds4

About 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one

5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 90666903) has the molecular formula C25H29FN4OS and a molecular weight of 452.60 g/mol. Its IUPAC name is 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID90666903
Molecular FormulaC25H29FN4OS
Molecular Weight452.60 g/mol
Exact Mass452.20
IUPAC Name5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CC(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIInChI=1S/C25H29FN4OS/c26-18-3-4-19-20(14-27-21(19)13-18)17-5-9-29(10-6-17)15-16-11-22-24(23(31)12-16)32-25(28-22)30-7-1-2-8-30/h3-4,13-14,16-17,27H,1-2,5-12,15H2
InChIKeyGYWXJONOYHIRDG-UHFFFAOYSA-N
XLogP4.99
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 90666903) is 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CC(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21.
What is the InChIKey of 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is GYWXJONOYHIRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4OS/c26-18-3-4-19-20(14-27-21(19)13-18)17-5-9-29(10-6-17)15-16-11-22-24(23(31)12-16)32-25(28-22)30-7-1-2-8-30/h3-4,13-14,16-17,27H,1-2,5-12,15H2.
What are the key properties of 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 452.60 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-2-pyrrolidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 90666903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).