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

C12H19N3O3S2 — CID 97461331

IUPACN-[(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
SMILESCS(=O)(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H19N3O3S2/c1-20(16,17)14-9-7-15(8-11-13-4-6-19-11)10-3-2-5-18-12(9)10/h4,6,9-10,12,14H,2-3,5,7-8H2,1H3/t9-,10+,12+/m0/s1
InChIKeyVNNVAXSGDLVYMA-HOSYDEDBSA-N
MW317.44 g/mol
LogP0.42
Rot. Bonds4

About 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

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 (PubChem CID 97461331) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID97461331
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC NameN-[(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
SMILESCS(=O)(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H19N3O3S2/c1-20(16,17)14-9-7-15(8-11-13-4-6-19-11)10-3-2-5-18-12(9)10/h4,6,9-10,12,14H,2-3,5,7-8H2,1H3/t9-,10+,12+/m0/s1
InChIKeyVNNVAXSGDLVYMA-HOSYDEDBSA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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;2,2,2-trifluoroacetic acid
CID 155866374
N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97474642
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 78943155
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 79078530
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
(3R,3aS,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97379059
(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97379063
(3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380111
2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 97380154
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
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
N-[(5R,9R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide
CID 97420143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 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?
The InChIKey is VNNVAXSGDLVYMA-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-20(16,17)14-9-7-15(8-11-13-4-6-19-11)10-3-2-5-18-12(9)10/h4,6,9-10,12,14H,2-3,5,7-8H2,1H3/t9-,10+,12+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 317.44 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97461331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).