trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide

C22H18N4O2 — CID 135378118

IUPACtrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)c1cc2cc(C#N)ccc2o1
InChIInChI=1S/C22H18N4O2/c1-12(20-9-14-8-13(11-23)6-7-19(14)28-20)24-22(27)16-10-15(16)21-25-17-4-2-3-5-18(17)26-21/h2-9,12,15-16H,10H2,1H3,(H,24,27)(H,25,26)/t12-,15+,16+/m1/s1
InChIKeyGGPHQYVANUGJJK-KCXAZCMYSA-N
MW370.41 g/mol
LogP4.16
Rot. Bonds4

About trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 135378118) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID135378118
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Nametrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)c1cc2cc(C#N)ccc2o1
InChIInChI=1S/C22H18N4O2/c1-12(20-9-14-8-13(11-23)6-7-19(14)28-20)24-22(27)16-10-15(16)21-25-17-4-2-3-5-18(17)26-21/h2-9,12,15-16H,10H2,1H3,(H,24,27)(H,25,26)/t12-,15+,16+/m1/s1
InChIKeyGGPHQYVANUGJJK-KCXAZCMYSA-N
XLogP4.16
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide (CID 135378118) is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide is C[C@@H](NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)c1cc2cc(C#N)ccc2o1.
What is the InChIKey of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is GGPHQYVANUGJJK-KCXAZCMYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-12(20-9-14-8-13(11-23)6-7-19(14)28-20)24-22(27)16-10-15(16)21-25-17-4-2-3-5-18(17)26-21/h2-9,12,15-16H,10H2,1H3,(H,24,27)(H,25,26)/t12-,15+,16+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135378118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).