N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H18ClN5O3S — CID 1298350

IUPACN-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cc(-n2nnnc2SCC(=O)NCc2ccccc2)c(OC)cc1Cl
InChIInChI=1S/C18H18ClN5O3S/c1-26-15-9-14(16(27-2)8-13(15)19)24-18(21-22-23-24)28-11-17(25)20-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,20,25)
InChIKeyIDCLPRVURBCMOP-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.74
Rot. Bonds8

About N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1298350) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1298350
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC NameN-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cc(-n2nnnc2SCC(=O)NCc2ccccc2)c(OC)cc1Cl
InChIInChI=1S/C18H18ClN5O3S/c1-26-15-9-14(16(27-2)8-13(15)19)24-18(21-22-23-24)28-11-17(25)20-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,20,25)
InChIKeyIDCLPRVURBCMOP-UHFFFAOYSA-N
XLogP2.74
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1298350) is N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cc(-n2nnnc2SCC(=O)NCc2ccccc2)c(OC)cc1Cl.
What is the InChIKey of N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is IDCLPRVURBCMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-26-15-9-14(16(27-2)8-13(15)19)24-18(21-22-23-24)28-11-17(25)20-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,20,25).
What are the key properties of N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 419.89 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1298350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).