9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane

C21H27FN2S — CID 97370625

IUPAC9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
SMILESFc1cccc(CN2CCC3(CCN(Cc4ccsc4)CC3)CC2)c1
InChIInChI=1S/C21H27FN2S/c22-20-3-1-2-18(14-20)15-23-9-5-21(6-10-23)7-11-24(12-8-21)16-19-4-13-25-17-19/h1-4,13-14,17H,5-12,15-16H2
InChIKeyITRYRBUUXWRSNB-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.77
Rot. Bonds4

About 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane

9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 97370625) has the molecular formula C21H27FN2S and a molecular weight of 358.53 g/mol. Its IUPAC name is 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
PubChem CID97370625
Molecular FormulaC21H27FN2S
Molecular Weight358.53 g/mol
Exact Mass358.19
IUPAC Name9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
SMILESFc1cccc(CN2CCC3(CCN(Cc4ccsc4)CC3)CC2)c1
InChIInChI=1S/C21H27FN2S/c22-20-3-1-2-18(14-20)15-23-9-5-21(6-10-23)7-11-24(12-8-21)16-19-4-13-25-17-19/h1-4,13-14,17H,5-12,15-16H2
InChIKeyITRYRBUUXWRSNB-UHFFFAOYSA-N
XLogP4.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 82038611
N-(3-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17451461
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97370008
(5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373509
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 97449565
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane (CID 97370625) is 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane is Fc1cccc(CN2CCC3(CCN(Cc4ccsc4)CC3)CC2)c1.
What is the InChIKey of 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is ITRYRBUUXWRSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2S/c22-20-3-1-2-18(14-20)15-23-9-5-21(6-10-23)7-11-24(12-8-21)16-19-4-13-25-17-19/h1-4,13-14,17H,5-12,15-16H2.
What are the key properties of 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane?
9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 358.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97370625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).