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

C14H20F3N3O5S2 — CID 155866374

IUPACN-[(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
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-9-7-15(8-11-13-4-6-19-11)10-3-2-5-18-12(9)10;3-2(4,5)1(6)7/h4,6,9-10,12,14H,2-3,5,7-8H2,1H3;(H,6,7)/t9-,10-,12-;/m1./s1
InChIKeyADEQGWUSHHVMPH-TXULWXBWSA-N
MW431.46 g/mol
LogP1.06
Rot. Bonds4

About 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

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 (PubChem CID 155866374) has the molecular formula C14H20F3N3O5S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155866374
Molecular FormulaC14H20F3N3O5S2
Molecular Weight431.46 g/mol
Exact Mass431.08
IUPAC NameN-[(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
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-9-7-15(8-11-13-4-6-19-11)10-3-2-5-18-12(9)10;3-2(4,5)1(6)7/h4,6,9-10,12,14H,2-3,5,7-8H2,1H3;(H,6,7)/t9-,10-,12-;/m1./s1
InChIKeyADEQGWUSHHVMPH-TXULWXBWSA-N
XLogP1.06
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155824003
N-[(5R,9R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155825470
(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155825916
N-[(5R,9S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830339
N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830445
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
(3aR,5R,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155836981
N-[(3R,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155838999
(3aS,7R,7aS)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155842804
(3aS,7R,7aS)-7-methoxy-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155844619
(3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155845813
3-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155848246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ADEQGWUSHHVMPH-TXULWXBWSA-N. The full InChI is InChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-9-7-15(8-11-13-4-6-19-11)10-3-2-5-18-12(9)10;3-2(4,5)1(6)7/h4,6,9-10,12,14H,2-3,5,7-8H2,1H3;(H,6,7)/t9-,10-,12-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 431.46 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155866374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).