(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate

C27H27FN4O4S — CID 87261117

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate
SMILESCC1(C)Cc2cccc(OC(=O)NC[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3nc(N)sc3-c3cccc(F)c3)c2O1
InChIInChI=1S/C27H27FN4O4S/c1-27(2)12-15-6-4-8-20(22(15)36-27)35-26(34)30-13-18-10-16-11-19(16)32(18)24(33)21-23(37-25(29)31-21)14-5-3-7-17(28)9-14/h3-9,16,18-19H,10-13H2,1-2H3,(H2,29,31)(H,30,34)/t16-,18+,19+/m1/s1
InChIKeyKHGBRTPBMJEJBZ-NEWSRXKRSA-N
MW522.60 g/mol
LogP4.64
Rot. Bonds5

About (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate (PubChem CID 87261117) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate
PubChem CID87261117
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate
SMILESCC1(C)Cc2cccc(OC(=O)NC[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3nc(N)sc3-c3cccc(F)c3)c2O1
InChIInChI=1S/C27H27FN4O4S/c1-27(2)12-15-6-4-8-20(22(15)36-27)35-26(34)30-13-18-10-16-11-19(16)32(18)24(33)21-23(37-25(29)31-21)14-5-3-7-17(28)9-14/h3-9,16,18-19H,10-13H2,1-2H3,(H2,29,31)(H,30,34)/t16-,18+,19+/m1/s1
InChIKeyKHGBRTPBMJEJBZ-NEWSRXKRSA-N
XLogP4.64
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate (CID 87261117) is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate is CC1(C)Cc2cccc(OC(=O)NC[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3nc(N)sc3-c3cccc(F)c3)c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate?
The InChIKey is KHGBRTPBMJEJBZ-NEWSRXKRSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-27(2)12-15-6-4-8-20(22(15)36-27)35-26(34)30-13-18-10-16-11-19(16)32(18)24(33)21-23(37-25(29)31-21)14-5-3-7-17(28)9-14/h3-9,16,18-19H,10-13H2,1-2H3,(H2,29,31)(H,30,34)/t16-,18+,19+/m1/s1.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate has a molecular weight of 522.60 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate is sourced from PubChem (CID 87261117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).