N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide

C19H16ClN5O2S — CID 8861294

IUPACN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nnnn1-c1cccc(Cl)c1)c1cc2ccccc2o1
InChIInChI=1S/C19H16ClN5O2S/c1-12(17-9-13-5-2-3-8-16(13)27-17)21-18(26)11-28-19-22-23-24-25(19)15-7-4-6-14(20)10-15/h2-10,12H,11H2,1H3,(H,21,26)/t12-/m1/s1
InChIKeyCJJJMMNOQKDPAC-GFCCVEGCSA-N
MW413.89 g/mol
LogP4.03
Rot. Bonds6

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8861294) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8861294
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nnnn1-c1cccc(Cl)c1)c1cc2ccccc2o1
InChIInChI=1S/C19H16ClN5O2S/c1-12(17-9-13-5-2-3-8-16(13)27-17)21-18(26)11-28-19-22-23-24-25(19)15-7-4-6-14(20)10-15/h2-10,12H,11H2,1H3,(H,21,26)/t12-/m1/s1
InChIKeyCJJJMMNOQKDPAC-GFCCVEGCSA-N
XLogP4.03
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 8858207
N-[1-(3-chlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 18131067
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8860022
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8861370
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661606
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621321
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 8859867
methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 18202749
N-(1-naphthalen-1-ylethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 46797235
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 8858281
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(phenylcarbamoyl)acetamide
CID 9061735
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8628910

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 8861294) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide is C[C@@H](NC(=O)CSc1nnnn1-c1cccc(Cl)c1)c1cc2ccccc2o1.
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is CJJJMMNOQKDPAC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-12(17-9-13-5-2-3-8-16(13)27-17)21-18(26)11-28-19-22-23-24-25(19)15-7-4-6-14(20)10-15/h2-10,12H,11H2,1H3,(H,21,26)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 413.89 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8861294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).