8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H21FN4O2S — CID 146415366

IUPAC8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C22H21FN4O2S/c1-14(15-2-7-19-18(12-15)24-13-30-19)26-10-8-22(9-11-26)20(28)27(21(29)25-22)17-5-3-16(23)4-6-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)
InChIKeyVXRQAHLDZZWABB-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.09
Rot. Bonds3

About 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146415366) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID146415366
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C22H21FN4O2S/c1-14(15-2-7-19-18(12-15)24-13-30-19)26-10-8-22(9-11-26)20(28)27(21(29)25-22)17-5-3-16(23)4-6-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)
InChIKeyVXRQAHLDZZWABB-UHFFFAOYSA-N
XLogP4.09
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,3-benzothiazol-5-yl)phenyl]-8-[(3-methyl-2-pyridinyl)methyl]-1-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 136069450
2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4286487
1-Benzothiazol-5-yl-3-{1-[3-(3-isopropyl-ureido)-benzyl]-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-urea
CID 10674056
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 16294222
3-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.4]nonan-3-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 16306881
8-[4-(1,3-Benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 127051516
US10221129, Example VN-24
CID 122648187
US10221129, Example VN-28
CID 122648221
US10221129, Example VN-22
CID 122648264
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
CID 122648304
US10221129, Example BB-33
CID 122648319
US10221129, Example CA-122
CID 129907707

Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 146415366) is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VXRQAHLDZZWABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-14(15-2-7-19-18(12-15)24-13-30-19)26-10-8-22(9-11-26)20(28)27(21(29)25-22)17-5-3-16(23)4-6-17/h2-7,12-14H,8-11H2,1H3,(H,25,29).
What are the key properties of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 424.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146415366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).