2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C17H25N3O4S2 — CID 156612303

IUPAC2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCS(=O)(=O)N1CCCN(C(=O)c2ccsc2)CCNC(=O)C2CCCC21
InChIInChI=1S/C17H25N3O4S2/c1-26(23,24)20-9-3-8-19(17(22)13-6-11-25-12-13)10-7-18-16(21)14-4-2-5-15(14)20/h6,11-12,14-15H,2-5,7-10H2,1H3,(H,18,21)
InChIKeyRHORCQMHHRAZJI-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.14
Rot. Bonds2

About 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156612303) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156612303
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Name2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCS(=O)(=O)N1CCCN(C(=O)c2ccsc2)CCNC(=O)C2CCCC21
InChIInChI=1S/C17H25N3O4S2/c1-26(23,24)20-9-3-8-19(17(22)13-6-11-25-12-13)10-7-18-16(21)14-4-2-5-15(14)20/h6,11-12,14-15H,2-5,7-10H2,1H3,(H,18,21)
InChIKeyRHORCQMHHRAZJI-UHFFFAOYSA-N
XLogP1.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612302
6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612308
6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612345
4-(1H-indazole-3-carbonyl)-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612298
1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612111
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612309
2-benzoyl-N,N-dimethyl-10-oxo-2,6,9-triazabicyclo[9.3.0]tetradecane-6-carboxamide
CID 156612211
(4-piperidin-1-ylsulfonylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 138024622
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706
[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624280
(1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 146048595
[(2S)-pyrrolidin-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119298898

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 156612303) is 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is CS(=O)(=O)N1CCCN(C(=O)c2ccsc2)CCNC(=O)C2CCCC21.
What is the InChIKey of 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is RHORCQMHHRAZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-26(23,24)20-9-3-8-19(17(22)13-6-11-25-12-13)10-7-18-16(21)14-4-2-5-15(14)20/h6,11-12,14-15H,2-5,7-10H2,1H3,(H,18,21).
What are the key properties of 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 399.54 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156612303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).