7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide

C27H24FN3O3S — CID 67081256

IUPAC7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3ccc(F)c4occc34)C[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C27H24FN3O3S/c1-14-4-3-5-16(10-14)25-23(30-15(2)35-25)27(33)31-18(11-17-12-22(17)31)13-29-26(32)20-6-7-21(28)24-19(20)8-9-34-24/h3-10,17-18,22H,11-13H2,1-2H3,(H,29,32)/t17-,18+,22+/m1/s1
InChIKeySAQGUTCPRPOAJM-FGSXEWAUSA-N
MW489.57 g/mol
LogP5.35
Rot. Bonds5

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

7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 67081256) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide
PubChem CID67081256
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3ccc(F)c4occc34)C[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C27H24FN3O3S/c1-14-4-3-5-16(10-14)25-23(30-15(2)35-25)27(33)31-18(11-17-12-22(17)31)13-29-26(32)20-6-7-21(28)24-19(20)8-9-34-24/h3-10,17-18,22H,11-13H2,1-2H3,(H,29,32)/t17-,18+,22+/m1/s1
InChIKeySAQGUTCPRPOAJM-FGSXEWAUSA-N
XLogP5.35
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide (CID 67081256) is 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3ccc(F)c4occc34)C[C@@H]3C[C@@H]32)c1.
What is the InChIKey of 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide?
The InChIKey is SAQGUTCPRPOAJM-FGSXEWAUSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-14-4-3-5-16(10-14)25-23(30-15(2)35-25)27(33)31-18(11-17-12-22(17)31)13-29-26(32)20-6-7-21(28)24-19(20)8-9-34-24/h3-10,17-18,22H,11-13H2,1-2H3,(H,29,32)/t17-,18+,22+/m1/s1.
What are the key properties of 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide?
7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 67081256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).