N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C14H22N4O3S — CID 145375426

IUPACN-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCS(=O)N1CC2(CC(NC(=O)C3CCC4CN3C(=O)N4)C2)C1
InChIInChI=1S/C14H22N4O3S/c1-22(21)17-7-14(8-17)4-10(5-14)15-12(19)11-3-2-9-6-18(11)13(20)16-9/h9-11H,2-8H2,1H3,(H,15,19)(H,16,20)
InChIKeyGUDMZHHRCSHIER-UHFFFAOYSA-N
MW326.42 g/mol
LogP-0.58
Rot. Bonds3

About N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 145375426) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID145375426
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCS(=O)N1CC2(CC(NC(=O)C3CCC4CN3C(=O)N4)C2)C1
InChIInChI=1S/C14H22N4O3S/c1-22(21)17-7-14(8-17)4-10(5-14)15-12(19)11-3-2-9-6-18(11)13(20)16-9/h9-11H,2-8H2,1H3,(H,15,19)(H,16,20)
InChIKeyGUDMZHHRCSHIER-UHFFFAOYSA-N
XLogP-0.58
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 134554834
(2S,5R)-N-(2-cyclopropyl-2-azaspiro[3.3]heptan-6-yl)-6-methoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 131981754
(2R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 134172897
N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 145324239
sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140874764
(5R)-7-oxo-N-(2-pentyl-2-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 134260477
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 119457640
4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60809527
tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 126709909
N-(1-propan-2-ylazetidin-3-yl)azetidine-2-carboxamide
CID 131007923
2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 134352753
4-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125149285

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 145375426) is N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CS(=O)N1CC2(CC(NC(=O)C3CCC4CN3C(=O)N4)C2)C1.
What is the InChIKey of N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is GUDMZHHRCSHIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-22(21)17-7-14(8-17)4-10(5-14)15-12(19)11-3-2-9-6-18(11)13(20)16-9/h9-11H,2-8H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 326.42 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 145375426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).