2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

C16H22N6O3S — CID 1175583

IUPAC2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H22N6O3S/c1-20-4-6-21(7-5-20)15(23)11-26-16-17-18-19-22(16)12-8-13(24-2)10-14(9-12)25-3/h8-10H,4-7,11H2,1-3H3
InChIKeyWAFAVSQCODWEQP-UHFFFAOYSA-N
MW378.46 g/mol
LogP0.55
Rot. Bonds6

About 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 1175583) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID1175583
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H22N6O3S/c1-20-4-6-21(7-5-20)15(23)11-26-16-17-18-19-22(16)12-8-13(24-2)10-14(9-12)25-3/h8-10H,4-7,11H2,1-3H3
InChIKeyWAFAVSQCODWEQP-UHFFFAOYSA-N
XLogP0.55
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 859389
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 112780362
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
methyl 4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1037954
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1172276
methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 9407681
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4680043

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (CID 1175583) is 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WAFAVSQCODWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-20-4-6-21(7-5-20)15(23)11-26-16-17-18-19-22(16)12-8-13(24-2)10-14(9-12)25-3/h8-10H,4-7,11H2,1-3H3.
What are the key properties of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 378.46 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1175583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).