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

C27H27FN4O3S — CID 86653675

IUPACN-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
SMILESCC1(C)Cc2cccc(C(=O)NC[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3nc(N)sc3-c3cccc(F)c3)c2O1
InChIInChI=1S/C27H27FN4O3S/c1-27(2)12-15-6-4-8-19(22(15)35-27)24(33)30-13-18-10-16-11-20(16)32(18)25(34)21-23(36-26(29)31-21)14-5-3-7-17(28)9-14/h3-9,16,18,20H,10-13H2,1-2H3,(H2,29,31)(H,30,33)/t16-,18+,20+/m1/s1
InChIKeyYPLIPLLENOEHFJ-KPFFTGBYSA-N
MW506.60 g/mol
LogP4.28
Rot. Bonds5

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

N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide (PubChem CID 86653675) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
PubChem CID86653675
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
SMILESCC1(C)Cc2cccc(C(=O)NC[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3nc(N)sc3-c3cccc(F)c3)c2O1
InChIInChI=1S/C27H27FN4O3S/c1-27(2)12-15-6-4-8-19(22(15)35-27)24(33)30-13-18-10-16-11-20(16)32(18)25(34)21-23(36-26(29)31-21)14-5-3-7-17(28)9-14/h3-9,16,18,20H,10-13H2,1-2H3,(H2,29,31)(H,30,33)/t16-,18+,20+/m1/s1
InChIKeyYPLIPLLENOEHFJ-KPFFTGBYSA-N
XLogP4.28
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?
The IUPAC name of N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide (CID 86653675) is N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide is CC1(C)Cc2cccc(C(=O)NC[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3nc(N)sc3-c3cccc(F)c3)c2O1.
What is the InChIKey of N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?
The InChIKey is YPLIPLLENOEHFJ-KPFFTGBYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-27(2)12-15-6-4-8-19(22(15)35-27)24(33)30-13-18-10-16-11-20(16)32(18)25(34)21-23(36-26(29)31-21)14-5-3-7-17(28)9-14/h3-9,16,18,20H,10-13H2,1-2H3,(H2,29,31)(H,30,33)/t16-,18+,20+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?
N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 86653675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).