2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

C21H17N9O3S2 — CID 17325114

IUPAC2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc(-c2nc3cc(NC(=O)CSc4cn[nH]n4)ccc3o2)cc1
InChIInChI=1S/C21H17N9O3S2/c31-17(10-34-19-8-22-29-27-19)24-13-3-1-12(2-4-13)21-26-15-7-14(5-6-16(15)33-21)25-18(32)11-35-20-9-23-30-28-20/h1-9H,10-11H2,(H,24,31)(H,25,32)(H,22,27,29)(H,23,28,30)
InChIKeyZJVQSMBHRHERPI-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.19
Rot. Bonds9

About 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (PubChem CID 17325114) has the molecular formula C21H17N9O3S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
PubChem CID17325114
Molecular FormulaC21H17N9O3S2
Molecular Weight507.56 g/mol
Exact Mass507.09
IUPAC Name2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc(-c2nc3cc(NC(=O)CSc4cn[nH]n4)ccc3o2)cc1
InChIInChI=1S/C21H17N9O3S2/c31-17(10-34-19-8-22-29-27-19)24-13-3-1-12(2-4-13)21-26-15-7-14(5-6-16(15)33-21)25-18(32)11-35-20-9-23-30-28-20/h1-9H,10-11H2,(H,24,31)(H,25,32)(H,22,27,29)(H,23,28,30)
InChIKeyZJVQSMBHRHERPI-UHFFFAOYSA-N
XLogP3.19
TPSA167.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate
CID 91683600
2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide
CID 17325104
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 2208569
2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 3816476
N-(3-chloro-4-fluorophenyl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6411119
2-chloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683535
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 17296581
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17172258
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]propanamide
CID 1361244

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (CID 17325114) is 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is O=C(CSc1cn[nH]n1)Nc1ccc(-c2nc3cc(NC(=O)CSc4cn[nH]n4)ccc3o2)cc1.
What is the InChIKey of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The InChIKey is ZJVQSMBHRHERPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O3S2/c31-17(10-34-19-8-22-29-27-19)24-13-3-1-12(2-4-13)21-26-15-7-14(5-6-16(15)33-21)25-18(32)11-35-20-9-23-30-28-20/h1-9H,10-11H2,(H,24,31)(H,25,32)(H,22,27,29)(H,23,28,30).
What are the key properties of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide has a molecular weight of 507.56 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 17325114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).