N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide

C12H19N3O3S2 — CID 97420542

IUPACN-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2
InChIInChI=1S/C12H19N3O3S2/c1-20(16,17)14-7-12-8-15(4-10(12)6-18-9-12)5-11-13-2-3-19-11/h2-3,10,14H,4-9H2,1H3/t10-,12+/m1/s1
InChIKeyNKRRMCVQPPOKAN-PWSUYJOCSA-N
MW317.44 g/mol
LogP0.14
Rot. Bonds5

About N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide

N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (PubChem CID 97420542) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
PubChem CID97420542
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC NameN-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2
InChIInChI=1S/C12H19N3O3S2/c1-20(16,17)14-7-12-8-15(4-10(12)6-18-9-12)5-11-13-2-3-19-11/h2-3,10,14H,4-9H2,1H3/t10-,12+/m1/s1
InChIKeyNKRRMCVQPPOKAN-PWSUYJOCSA-N
XLogP0.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155825565
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155825673
10-Methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131654684
1-[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420463
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide
CID 97420596
(5S)-10-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472248
(5R)-10-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472249
(5S)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472250
(5R)-10-ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472251
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide
CID 97474247
N-[[(3aR,6aS)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide
CID 124779471
N-[[(3aR,6aS)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124783298

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide (CID 97420542) is N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2.
What is the InChIKey of N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
The InChIKey is NKRRMCVQPPOKAN-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-20(16,17)14-7-12-8-15(4-10(12)6-18-9-12)5-11-13-2-3-19-11/h2-3,10,14H,4-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide?
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide has a molecular weight of 317.44 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97420542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).