2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide

C18H18BrN5OS — CID 46673009

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnnn1Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN5OS/c1-13(15-7-9-16(19)10-8-15)20-17(25)12-26-18-21-22-23-24(18)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,25)
InChIKeyKLRPWLLAOGQBFM-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.45
Rot. Bonds7

About 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide

2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide (PubChem CID 46673009) has the molecular formula C18H18BrN5OS and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide
PubChem CID46673009
Molecular FormulaC18H18BrN5OS
Molecular Weight432.35 g/mol
Exact Mass431.04
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnnn1Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN5OS/c1-13(15-7-9-16(19)10-8-15)20-17(25)12-26-18-21-22-23-24(18)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,25)
InChIKeyKLRPWLLAOGQBFM-UHFFFAOYSA-N
XLogP3.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51270218
2-(1-benzyltetrazol-5-yl)sulfanyl-N-tert-butylacetamide
CID 51258381
N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
CID 51106587
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 27135865
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757116
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27136248
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9218856
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 18076417
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 8858207

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide (CID 46673009) is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide is CC(NC(=O)CSc1nnnn1Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide?
The InChIKey is KLRPWLLAOGQBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5OS/c1-13(15-7-9-16(19)10-8-15)20-17(25)12-26-18-21-22-23-24(18)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,25).
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide?
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide has a molecular weight of 432.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide is sourced from PubChem (CID 46673009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).