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

C16H23F3N4O4S — CID 155848246

IUPAC3-[(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
SMILESCN(C)C(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2S.C2HF3O2/c1-17(2)14(19)16-10-8-18(9-12-15-5-7-21-12)11-4-3-6-20-13(10)11;3-2(4,5)1(6)7/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3,(H,16,19);(H,6,7)/t10-,11+,13+;/m0./s1
InChIKeyMGSUEPIXHVMUNS-YFYDJDKWSA-N
MW424.45 g/mol
LogP1.78
Rot. Bonds3

About 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

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 (PubChem CID 155848246) has the molecular formula C16H23F3N4O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155848246
Molecular FormulaC16H23F3N4O4S
Molecular Weight424.45 g/mol
Exact Mass424.14
IUPAC Name3-[(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
SMILESCN(C)C(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2S.C2HF3O2/c1-17(2)14(19)16-10-8-18(9-12-15-5-7-21-12)11-4-3-6-20-13(10)11;3-2(4,5)1(6)7/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3,(H,16,19);(H,6,7)/t10-,11+,13+;/m0./s1
InChIKeyMGSUEPIXHVMUNS-YFYDJDKWSA-N
XLogP1.78
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 128635307
(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
(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-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155836485
(3aR,5S,7aR)-N-(2-methoxyethyl)-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 155836753
(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
1,1-dimethyl-3-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155838318
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
(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-[(3R,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 155851054
1-Methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155851060
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;bis(2,2,2-trifluoroacetic acid)
CID 155854445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MGSUEPIXHVMUNS-YFYDJDKWSA-N. The full InChI is InChI=1S/C14H22N4O2S.C2HF3O2/c1-17(2)14(19)16-10-8-18(9-12-15-5-7-21-12)11-4-3-6-20-13(10)11;3-2(4,5)1(6)7/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3,(H,16,19);(H,6,7)/t10-,11+,13+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 424.45 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155848246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).