[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C17H19ClN4O2 — CID 94024497

IUPAC[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)C1
InChIInChI=1S/C17H19ClN4O2/c1-21-10-19-20-16(21)11-3-2-6-22(9-11)17(23)15-8-12-7-13(18)4-5-14(12)24-15/h4-5,7,10-11,15H,2-3,6,8-9H2,1H3/t11-,15+/m1/s1
InChIKeyOXSPVNCXPJSEBU-ABAIWWIYSA-N
MW346.82 g/mol
LogP2.18
Rot. Bonds2

About [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 94024497) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID94024497
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)C1
InChIInChI=1S/C17H19ClN4O2/c1-21-10-19-20-16(21)11-3-2-6-22(9-11)17(23)15-8-12-7-13(18)4-5-14(12)24-15/h4-5,7,10-11,15H,2-3,6,8-9H2,1H3/t11-,15+/m1/s1
InChIKeyOXSPVNCXPJSEBU-ABAIWWIYSA-N
XLogP2.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 125134281
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95313053
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580632
[(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)-thiomorpholin-4-ylmethanone
CID 56813512
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994462
4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 78982839
[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775041

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(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) is [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cn1cnnc1[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)C1.
What is the InChIKey of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is OXSPVNCXPJSEBU-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-21-10-19-20-16(21)11-3-2-6-22(9-11)17(23)15-8-12-7-13(18)4-5-14(12)24-15/h4-5,7,10-11,15H,2-3,6,8-9H2,1H3/t11-,15+/m1/s1.
What are the key properties of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 346.82 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 94024497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).