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

C25H23FN4O3S — CID 25182670

IUPACN-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESNc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3c2OCC3)c(-c2cccc(F)c2)s1
InChIInChI=1S/C25H23FN4O3S/c26-16-5-1-4-14(9-16)22-20(29-25(27)34-22)24(32)30-12-15-10-18(15)19(30)11-28-23(31)17-6-2-3-13-7-8-33-21(13)17/h1-6,9,15,18-19H,7-8,10-12H2,(H2,27,29)(H,28,31)/t15-,18-,19+/m0/s1
InChIKeyCDCIBMUWANZCMZ-ZYSHUDEJSA-N
MW478.55 g/mol
LogP3.36
Rot. Bonds5

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

N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 25182670) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID25182670
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC NameN-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESNc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3c2OCC3)c(-c2cccc(F)c2)s1
InChIInChI=1S/C25H23FN4O3S/c26-16-5-1-4-14(9-16)22-20(29-25(27)34-22)24(32)30-12-15-10-18(15)19(30)11-28-23(31)17-6-2-3-13-7-8-33-21(13)17/h1-6,9,15,18-19H,7-8,10-12H2,(H2,27,29)(H,28,31)/t15-,18-,19+/m0/s1
InChIKeyCDCIBMUWANZCMZ-ZYSHUDEJSA-N
XLogP3.36
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 25182670) is N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is Nc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3c2OCC3)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is CDCIBMUWANZCMZ-ZYSHUDEJSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c26-16-5-1-4-14(9-16)22-20(29-25(27)34-22)24(32)30-12-15-10-18(15)19(30)11-28-23(31)17-6-2-3-13-7-8-33-21(13)17/h1-6,9,15,18-19H,7-8,10-12H2,(H2,27,29)(H,28,31)/t15-,18-,19+/m0/s1.
What are the key properties of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 25182670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).