N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide

C19H20FN7O3S — CID 167805321

IUPACN-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCC1CC2(CCOCC2)CN1C(=O)c1cc2n[nH]nc2cc1F)c1cnns1
InChIInChI=1S/C19H20FN7O3S/c20-13-6-15-14(23-25-24-15)5-12(13)18(29)27-10-19(1-3-30-4-2-19)7-11(27)8-21-17(28)16-9-22-26-31-16/h5-6,9,11H,1-4,7-8,10H2,(H,21,28)(H,23,24,25)
InChIKeyFBSFOBVEEJIJIN-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.39
Rot. Bonds4

About N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide

N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide (PubChem CID 167805321) has the molecular formula C19H20FN7O3S and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide
PubChem CID167805321
Molecular FormulaC19H20FN7O3S
Molecular Weight445.48 g/mol
Exact Mass445.13
IUPAC NameN-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCC1CC2(CCOCC2)CN1C(=O)c1cc2n[nH]nc2cc1F)c1cnns1
InChIInChI=1S/C19H20FN7O3S/c20-13-6-15-14(23-25-24-15)5-12(13)18(29)27-10-19(1-3-30-4-2-19)7-11(27)8-21-17(28)16-9-22-26-31-16/h5-6,9,11H,1-4,7-8,10H2,(H,21,28)(H,23,24,25)
InChIKeyFBSFOBVEEJIJIN-UHFFFAOYSA-N
XLogP1.39
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166328183
N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 167893388
N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 166423499
N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide
CID 166434529
N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide
CID 166328201
N-[[2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-6-oxo-1H-pyridazine-4-carboxamide
CID 166328204
5-methyl-N-[[2-(1-oxo-2H-isoquinoline-3-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1H-pyrazole-4-carboxamide
CID 167749623
N-[[2-(4-hydroxy-1-benzothiophene-6-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyridine-3-carboxamide
CID 167759370
N-[[2-(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyridine-3-carboxamide
CID 166329170
N-(oxan-3-ylmethyl)thiadiazole-5-carboxamide
CID 47314647
3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 166329098
N-[[2-(3-fluoropyrazin-2-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]isoquinoline-4-carboxamide
CID 166329181

Frequently Asked Questions

What is the IUPAC name of N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide (CID 167805321) is N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide is O=C(NCC1CC2(CCOCC2)CN1C(=O)c1cc2n[nH]nc2cc1F)c1cnns1.
What is the InChIKey of N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide?
The InChIKey is FBSFOBVEEJIJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O3S/c20-13-6-15-14(23-25-24-15)5-12(13)18(29)27-10-19(1-3-30-4-2-19)7-11(27)8-21-17(28)16-9-22-26-31-16/h5-6,9,11H,1-4,7-8,10H2,(H,21,28)(H,23,24,25).
What are the key properties of N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide?
N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(6-fluoro-2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 167805321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).