2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide

C18H14ClFN6OS — CID 2652636

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFN6OS/c19-13-2-6-16(7-3-13)26-18(22-23-24-26)28-12-17(27)25(11-1-10-21)15-8-4-14(20)5-9-15/h2-9H,1,11-12H2
InChIKeyMXISOQMPFGQCGJ-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.49
Rot. Bonds7

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (PubChem CID 2652636) has the molecular formula C18H14ClFN6OS and a molecular weight of 416.87 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
PubChem CID2652636
Molecular FormulaC18H14ClFN6OS
Molecular Weight416.87 g/mol
Exact Mass416.06
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFN6OS/c19-13-2-6-16(7-3-13)26-18(22-23-24-26)28-12-17(27)25(11-1-10-21)15-8-4-14(20)5-9-15/h2-9H,1,11-12H2
InChIKeyMXISOQMPFGQCGJ-UHFFFAOYSA-N
XLogP3.49
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647
N-ethyl-N-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684606
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 2610496
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2084745
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514056
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 78761371
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
N-(4-chlorophenyl)-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]carbamate
CID 22305422

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (CID 2652636) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is N#CCCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The InChIKey is MXISOQMPFGQCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6OS/c19-13-2-6-16(7-3-13)26-18(22-23-24-26)28-12-17(27)25(11-1-10-21)15-8-4-14(20)5-9-15/h2-9H,1,11-12H2.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide has a molecular weight of 416.87 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2652636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).