(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H21N3O3S — CID 90431171

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H21N3O3S/c23-10-16(25-21(26)20-13-1-3-15(8-13)24-20)9-17-4-6-19(29-17)12-2-5-18-14(7-12)11-28-22(18)27/h2,4-7,13,15-16,20,24H,1,3,8-9,11H2,(H,25,26)/t13-,15+,16-,20-/m0/s1
InChIKeyAVYFSLAYOTWLGT-YEOLMYPVSA-N
MW407.50 g/mol
LogP2.78
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90431171) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90431171
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H21N3O3S/c23-10-16(25-21(26)20-13-1-3-15(8-13)24-20)9-17-4-6-19(29-17)12-2-5-18-14(7-12)11-28-22(18)27/h2,4-7,13,15-16,20,24H,1,3,8-9,11H2,(H,25,26)/t13-,15+,16-,20-/m0/s1
InChIKeyAVYFSLAYOTWLGT-YEOLMYPVSA-N
XLogP2.78
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90431171) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is AVYFSLAYOTWLGT-YEOLMYPVSA-N. The full InChI is InChI=1S/C22H21N3O3S/c23-10-16(25-21(26)20-13-1-3-15(8-13)24-20)9-17-4-6-19(29-17)12-2-5-18-14(7-12)11-28-22(18)27/h2,4-7,13,15-16,20,24H,1,3,8-9,11H2,(H,25,26)/t13-,15+,16-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90431171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).