N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H23ClN4O3S — CID 94036621

IUPACN-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)N[C@@H]2COc3ccc(Cl)cc32)n1-c1ccccc1
InChIInChI=1S/C26H23ClN4O3S/c1-17-7-5-6-10-22(17)34-15-24-29-30-26(31(24)19-8-3-2-4-9-19)35-16-25(32)28-21-14-33-23-12-11-18(27)13-20(21)23/h2-13,21H,14-16H2,1H3,(H,28,32)/t21-/m1/s1
InChIKeyBLIVUWDXGOPFGO-OAQYLSRUSA-N
MW507.02 g/mol
LogP5.15
Rot. Bonds8

About N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 94036621) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID94036621
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC NameN-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)N[C@@H]2COc3ccc(Cl)cc32)n1-c1ccccc1
InChIInChI=1S/C26H23ClN4O3S/c1-17-7-5-6-10-22(17)34-15-24-29-30-26(31(24)19-8-3-2-4-9-19)35-16-25(32)28-21-14-33-23-12-11-18(27)13-20(21)23/h2-13,21H,14-16H2,1H3,(H,28,32)/t21-/m1/s1
InChIKeyBLIVUWDXGOPFGO-OAQYLSRUSA-N
XLogP5.15
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4884261
N-(2-fluoro-4-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35605936
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42983890
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 37018549
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154751
N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29383219
4-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2525014
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42978245
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41153671

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 94036621) is N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1OCc1nnc(SCC(=O)N[C@@H]2COc3ccc(Cl)cc32)n1-c1ccccc1.
What is the InChIKey of N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BLIVUWDXGOPFGO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-17-7-5-6-10-22(17)34-15-24-29-30-26(31(24)19-8-3-2-4-9-19)35-16-25(32)28-21-14-33-23-12-11-18(27)13-20(21)23/h2-13,21H,14-16H2,1H3,(H,28,32)/t21-/m1/s1.
What are the key properties of N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 507.02 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 94036621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).