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

C19H21N7O2S — CID 8628910

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N[C@@H](C)c3cc4ccccc4o3)n2N)n1
InChIInChI=1S/C19H21N7O2S/c1-11-8-12(2)26(24-11)18-22-23-19(25(18)20)29-10-17(27)21-13(3)16-9-14-6-4-5-7-15(14)28-16/h4-9,13H,10,20H2,1-3H3,(H,21,27)/t13-/m0/s1
InChIKeyZTDPWLKVJUXTNO-ZDUSSCGKSA-N
MW411.49 g/mol
LogP2.51
Rot. Bonds6

About 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

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 (PubChem CID 8628910) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
PubChem CID8628910
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N[C@@H](C)c3cc4ccccc4o3)n2N)n1
InChIInChI=1S/C19H21N7O2S/c1-11-8-12(2)26(24-11)18-22-23-19(25(18)20)29-10-17(27)21-13(3)16-9-14-6-4-5-7-15(14)28-16/h4-9,13H,10,20H2,1-3H3,(H,21,27)/t13-/m0/s1
InChIKeyZTDPWLKVJUXTNO-ZDUSSCGKSA-N
XLogP2.51
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8628797
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 45351545
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17429495
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
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 55426669
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 55426494
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8861294
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8880155
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 40698354
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 55426615
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-cyclopropylacetamide
CID 8628389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n(-c2nnc(SCC(=O)N[C@@H](C)c3cc4ccccc4o3)n2N)n1.
What is the InChIKey of 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?
The InChIKey is ZTDPWLKVJUXTNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N7O2S/c1-11-8-12(2)26(24-11)18-22-23-19(25(18)20)29-10-17(27)21-13(3)16-9-14-6-4-5-7-15(14)28-16/h4-9,13H,10,20H2,1-3H3,(H,21,27)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8628910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).