2,3-dihydro-1-benzofuran-4-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

C27H27FN4O4S — CID 68633951

IUPAC2,3-dihydro-1-benzofuran-4-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)Oc2cccc3c2CCO3)c(-c2cccc(F)c2)s1
InChIInChI=1S/C27H27FN4O4S/c1-31(2)26-30-23(24(37-26)15-5-3-6-17(28)11-15)25(33)32-14-16-12-19(16)20(32)13-29-27(34)36-22-8-4-7-21-18(22)9-10-35-21/h3-8,11,16,19-20H,9-10,12-14H2,1-2H3,(H,29,34)/t16-,19-,20+/m0/s1
InChIKeyAXMFIBSCIXHSMB-FFZOFVMBSA-N
MW522.60 g/mol
LogP4.20
Rot. Bonds6

About 2,3-dihydro-1-benzofuran-4-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-dihydro-1-benzofuran-4-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 68633951) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-4-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-dihydro-1-benzofuran-4-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 CID68633951
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name2,3-dihydro-1-benzofuran-4-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)Oc2cccc3c2CCO3)c(-c2cccc(F)c2)s1
InChIInChI=1S/C27H27FN4O4S/c1-31(2)26-30-23(24(37-26)15-5-3-6-17(28)11-15)25(33)32-14-16-12-19(16)20(32)13-29-27(34)36-22-8-4-7-21-18(22)9-10-35-21/h3-8,11,16,19-20H,9-10,12-14H2,1-2H3,(H,29,34)/t16-,19-,20+/m0/s1
InChIKeyAXMFIBSCIXHSMB-FFZOFVMBSA-N
XLogP4.20
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydro-1-benzofuran-4-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-dihydro-1-benzofuran-4-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-dihydro-1-benzofuran-4-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 68633951) is 2,3-dihydro-1-benzofuran-4-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-dihydro-1-benzofuran-4-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-dihydro-1-benzofuran-4-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)Oc2cccc3c2CCO3)c(-c2cccc(F)c2)s1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-4-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 AXMFIBSCIXHSMB-FFZOFVMBSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-31(2)26-30-23(24(37-26)15-5-3-6-17(28)11-15)25(33)32-14-16-12-19(16)20(32)13-29-27(34)36-22-8-4-7-21-18(22)9-10-35-21/h3-8,11,16,19-20H,9-10,12-14H2,1-2H3,(H,29,34)/t16-,19-,20+/m0/s1.
What are the key properties of 2,3-dihydro-1-benzofuran-4-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-dihydro-1-benzofuran-4-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 522.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-4-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 68633951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).