N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C27H25N5O3S — CID 167883985

IUPACN-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(-c3ccc4c(c3)CCO4)cc2)cc1
InChIInChI=1S/C27H25N5O3S/c1-32-17-29-31-27(32)36-16-25(33)30-23-9-6-20(7-10-23)26(34)28-15-18-2-4-19(5-3-18)21-8-11-24-22(14-21)12-13-35-24/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,34)(H,30,33)
InChIKeyYCBCAAUVKDYJQW-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.08
Rot. Bonds8

About N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 167883985) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID167883985
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC NameN-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(-c3ccc4c(c3)CCO4)cc2)cc1
InChIInChI=1S/C27H25N5O3S/c1-32-17-29-31-27(32)36-16-25(33)30-23-9-6-20(7-10-23)26(34)28-15-18-2-4-19(5-3-18)21-8-11-24-22(14-21)12-13-35-24/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,34)(H,30,33)
InChIKeyYCBCAAUVKDYJQW-UHFFFAOYSA-N
XLogP4.08
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 17458494
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9092437
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9075685
N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-1-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 166220755
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
CID 9090007
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
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CID 16593977
N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
N-[(1S)-1,2-diphenylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41139158
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41273010
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(dimethylamino)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 167883985) is N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(-c3ccc4c(c3)CCO4)cc2)cc1.
What is the InChIKey of N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is YCBCAAUVKDYJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-32-17-29-31-27(32)36-16-25(33)30-23-9-6-20(7-10-23)26(34)28-15-18-2-4-19(5-3-18)21-8-11-24-22(14-21)12-13-35-24/h2-11,14,17H,12-13,15-16H2,1H3,(H,28,34)(H,30,33).
What are the key properties of N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 499.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 167883985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).