[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone

C17H18ClN3O2 — CID 95313053

IUPAC[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCC[C@@H](n2ccnc2)C1
InChIInChI=1S/C17H18ClN3O2/c18-13-3-4-15-12(8-13)9-16(23-15)17(22)20-6-1-2-14(10-20)21-7-5-19-11-21/h3-5,7-8,11,14,16H,1-2,6,9-10H2/t14-,16+/m1/s1
InChIKeyKBROCQVPKDRBGB-ZBFHGGJFSA-N
MW331.80 g/mol
LogP2.70
Rot. Bonds2

About [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone

[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone (PubChem CID 95313053) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
PubChem CID95313053
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCC[C@@H](n2ccnc2)C1
InChIInChI=1S/C17H18ClN3O2/c18-13-3-4-15-12(8-13)9-16(23-15)17(22)20-6-1-2-14(10-20)21-7-5-19-11-21/h3-5,7-8,11,14,16H,1-2,6,9-10H2/t14-,16+/m1/s1
InChIKeyKBROCQVPKDRBGB-ZBFHGGJFSA-N
XLogP2.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95341550
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 94024497
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 125134281
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994462
N-[1-(4-chlorophenyl)ethyl]-3-imidazol-1-ylpiperidine-1-carboxamide
CID 166192757
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125134561
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580632
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312405

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone?
The IUPAC name of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone (CID 95313053) is [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone is O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCC[C@@H](n2ccnc2)C1.
What is the InChIKey of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone?
The InChIKey is KBROCQVPKDRBGB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-13-3-4-15-12(8-13)9-16(23-15)17(22)20-6-1-2-14(10-20)21-7-5-19-11-21/h3-5,7-8,11,14,16H,1-2,6,9-10H2/t14-,16+/m1/s1.
What are the key properties of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone?
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone has a molecular weight of 331.80 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 95313053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).