(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

C18H23N5O2 — CID 97252849

IUPAC(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
SMILESCn1cnnc1[C@@H]1CCCN1C(=O)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H23N5O2/c1-22-12-20-21-17(22)15-3-2-9-23(15)18(24)19-8-6-13-4-5-16-14(11-13)7-10-25-16/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyCWUZDTQJFIMLBJ-HNNXBMFYSA-N
MW341.42 g/mol
LogP1.84
Rot. Bonds4

About (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide (PubChem CID 97252849) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
PubChem CID97252849
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
SMILESCn1cnnc1[C@@H]1CCCN1C(=O)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H23N5O2/c1-22-12-20-21-17(22)15-3-2-9-23(15)18(24)19-8-6-13-4-5-16-14(11-13)7-10-25-16/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyCWUZDTQJFIMLBJ-HNNXBMFYSA-N
XLogP1.84
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 97252865
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CID 112831740
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-methylimidazol-4-yl)acetamide
CID 100611990
1-acetyl-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 110796341
(2R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 126446067
N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]acetamide
CID 171130329
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
2-(3,4-dihydro-2H-chromen-6-yl)ethylurea
CID 115168538
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylpiperidin-4-amine
CID 65431601
(2S)-N-[(2S)-2-methoxy-3-methylbutyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124735946
(2R)-N-[(2R)-2-methoxy-3-methylbutyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124735945
(2R)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124615214

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide (CID 97252849) is (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide is Cn1cnnc1[C@@H]1CCCN1C(=O)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is CWUZDTQJFIMLBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22-12-20-21-17(22)15-3-2-9-23(15)18(24)19-8-6-13-4-5-16-14(11-13)7-10-25-16/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,19,24)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97252849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).