(1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C14H21N3O3S2 — CID 133121826

IUPAC(1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1cccs1)C2
InChIInChI=1S/C14H21N3O3S2/c1-22(19,20)16-8-11-4-5-12(10-16)17(9-11)14(18)15-7-13-3-2-6-21-13/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,15,18)/t11-,12+/m1/s1
InChIKeyIWPFJRHGUCMZIP-NEPJUHHUSA-N
MW343.47 g/mol
LogP1.31
Rot. Bonds3

About (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

(1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 133121826) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID133121826
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name(1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1cccs1)C2
InChIInChI=1S/C14H21N3O3S2/c1-22(19,20)16-8-11-4-5-12(10-16)17(9-11)14(18)15-7-13-3-2-6-21-13/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,15,18)/t11-,12+/m1/s1
InChIKeyIWPFJRHGUCMZIP-NEPJUHHUSA-N
XLogP1.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide with MolForge

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Related Compounds

1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
CID 36509584
6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 156605837
N-(thiophen-2-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165125
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
(2R)-2-(benzenesulfonylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 97415022
3-(hydroxymethyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 134056824
4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 97039665
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
CID 80515120
4-(1-methyl-2-oxo-4-pyridinyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 138379812
4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126446363
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 133121826) is (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1cccs1)C2.
What is the InChIKey of (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is IWPFJRHGUCMZIP-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-22(19,20)16-8-11-4-5-12(10-16)17(9-11)14(18)15-7-13-3-2-6-21-13/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,15,18)/t11-,12+/m1/s1.
What are the key properties of (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 133121826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).