N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H18N4O2S — CID 8880155

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1cnnc1SCC(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C17H18N4O2S/c1-3-8-21-11-18-20-17(21)24-10-16(22)19-12(2)15-9-13-6-4-5-7-14(13)23-15/h3-7,9,11-12H,1,8,10H2,2H3,(H,19,22)/t12-/m0/s1
InChIKeyHPWQIDXPTHGBQN-LBPRGKRZSA-N
MW342.42 g/mol
LogP3.18
Rot. Bonds7

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8880155) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8880155
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1cnnc1SCC(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C17H18N4O2S/c1-3-8-21-11-18-20-17(21)24-10-16(22)19-12(2)15-9-13-6-4-5-7-14(13)23-15/h3-7,9,11-12H,1,8,10H2,2H3,(H,19,22)/t12-/m0/s1
InChIKeyHPWQIDXPTHGBQN-LBPRGKRZSA-N
XLogP3.18
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7808878
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17429495
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42885562
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8628910
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8511819
N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9374304
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8880189
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 42260896
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8861294
2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 42935998
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
CID 42950327

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8880155) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1cnnc1SCC(=O)N[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HPWQIDXPTHGBQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-8-21-11-18-20-17(21)24-10-16(22)19-12(2)15-9-13-6-4-5-7-14(13)23-15/h3-7,9,11-12H,1,8,10H2,2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 342.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8880155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).