2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide

C18H18N6O3S — CID 71791099

IUPAC2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide
SMILESNC(=O)Cn1nnn(-c2ccc(NC(=O)CSCc3ccccc3)cc2)c1=O
InChIInChI=1S/C18H18N6O3S/c19-16(25)10-23-18(27)24(22-21-23)15-8-6-14(7-9-15)20-17(26)12-28-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,19,25)(H,20,26)
InChIKeyRETSFDWVWHLMTL-UHFFFAOYSA-N
MW398.45 g/mol
LogP0.79
Rot. Bonds8

About 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide

2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide (PubChem CID 71791099) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide
PubChem CID71791099
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide
SMILESNC(=O)Cn1nnn(-c2ccc(NC(=O)CSCc3ccccc3)cc2)c1=O
InChIInChI=1S/C18H18N6O3S/c19-16(25)10-23-18(27)24(22-21-23)15-8-6-14(7-9-15)20-17(26)12-28-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,19,25)(H,20,26)
InChIKeyRETSFDWVWHLMTL-UHFFFAOYSA-N
XLogP0.79
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzylsulfanyl-N-phenylacetamide
CID 584914
N-[4-[4-(2-amino-2-oxoethyl)-5-oxotetrazol-1-yl]phenyl]-2-phenylbutanamide
CID 71791101
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
N-[4-[4-(2-amino-2-oxoethyl)-5-oxotetrazol-1-yl]phenyl]-3,4-difluorobenzamide
CID 71791093
N-[4-[4-(2-amino-2-oxoethyl)-5-oxotetrazol-1-yl]phenyl]-4-propan-2-yloxybenzamide
CID 71791091
2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide
CID 4176805
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 166190460
2-benzylsulfanyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532239
N-phenyl-2-(2-pyridin-4-ylethylsulfanyl)acetamide
CID 100724139
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 18081449
2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
CID 4167092

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide (CID 71791099) is 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide is NC(=O)Cn1nnn(-c2ccc(NC(=O)CSCc3ccccc3)cc2)c1=O.
What is the InChIKey of 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide?
The InChIKey is RETSFDWVWHLMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c19-16(25)10-23-18(27)24(22-21-23)15-8-6-14(7-9-15)20-17(26)12-28-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,19,25)(H,20,26).
What are the key properties of 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide?
2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide has a molecular weight of 398.45 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-benzylsulfanylacetyl)amino]phenyl]-5-oxotetrazol-1-yl]acetamide is sourced from PubChem (CID 71791099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).