N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide

C12H19N3O3S2 — CID 97386939

IUPACN-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C12H19N3O3S2/c1-20(16,17)14-11-8-18-7-9-4-15(5-10(9)11)6-12-13-2-3-19-12/h2-3,9-11,14H,4-8H2,1H3/t9-,10-,11+/m0/s1
InChIKeySCUGCJYLXNGZRE-GARJFASQSA-N
MW317.44 g/mol
LogP0.14
Rot. Bonds4

About N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide

N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide (PubChem CID 97386939) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide
PubChem CID97386939
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC NameN-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C12H19N3O3S2/c1-20(16,17)14-11-8-18-7-9-4-15(5-10(9)11)6-12-13-2-3-19-12/h2-3,9-11,14H,4-8H2,1H3/t9-,10-,11+/m0/s1
InChIKeySCUGCJYLXNGZRE-GARJFASQSA-N
XLogP0.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

Analyze N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830881
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155852759
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155859295
N-[(3R,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
CID 97362679
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97411379
(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
CID 97461289
N-[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
CID 97461331
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 124235193
N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide
CID 124242255
N-[2-[(8R)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
CID 124782309
N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
CID 124782310
N-[[(3R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 124782891

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide?
The IUPAC name of N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide (CID 97386939) is N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide?
The canonical SMILES for N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.
What is the InChIKey of N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide?
The InChIKey is SCUGCJYLXNGZRE-GARJFASQSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-20(16,17)14-11-8-18-7-9-4-15(5-10(9)11)6-12-13-2-3-19-12/h2-3,9-11,14H,4-8H2,1H3/t9-,10-,11+/m0/s1.
What are the key properties of N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide?
N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide has a molecular weight of 317.44 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide is sourced from PubChem (CID 97386939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).