2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

C25H25FN4O5S2 — CID 68634094

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2scc3c2OCCO3)c(-c2cccc(F)c2)s1
InChIInChI=1S/C25H25FN4O5S2/c1-29(2)24-28-19(21(37-24)13-4-3-5-15(26)8-13)22(31)30-11-14-9-16(14)17(30)10-27-25(32)35-23-20-18(12-36-23)33-6-7-34-20/h3-5,8,12,14,16-17H,6-7,9-11H2,1-2H3,(H,27,32)/t14-,16-,17+/m0/s1
InChIKeyZXIYACYJVUKRPL-BHYGNILZSA-N
MW544.63 g/mol
LogP4.10
Rot. Bonds6

About 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (PubChem CID 68634094) has the molecular formula C25H25FN4O5S2 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
PubChem CID68634094
Molecular FormulaC25H25FN4O5S2
Molecular Weight544.63 g/mol
Exact Mass544.13
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2scc3c2OCCO3)c(-c2cccc(F)c2)s1
InChIInChI=1S/C25H25FN4O5S2/c1-29(2)24-28-19(21(37-24)13-4-3-5-15(26)8-13)22(31)30-11-14-9-16(14)17(30)10-27-25(32)35-23-20-18(12-36-23)33-6-7-34-20/h3-5,8,12,14,16-17H,6-7,9-11H2,1-2H3,(H,27,32)/t14-,16-,17+/m0/s1
InChIKeyZXIYACYJVUKRPL-BHYGNILZSA-N
XLogP4.10
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (CID 68634094) is 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is CN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2scc3c2OCCO3)c(-c2cccc(F)c2)s1.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The InChIKey is ZXIYACYJVUKRPL-BHYGNILZSA-N. The full InChI is InChI=1S/C25H25FN4O5S2/c1-29(2)24-28-19(21(37-24)13-4-3-5-15(26)8-13)22(31)30-11-14-9-16(14)17(30)10-27-25(32)35-23-20-18(12-36-23)33-6-7-34-20/h3-5,8,12,14,16-17H,6-7,9-11H2,1-2H3,(H,27,32)/t14-,16-,17+/m0/s1.
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate has a molecular weight of 544.63 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is sourced from PubChem (CID 68634094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).