N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H27N6O2S+ — CID 8682885

IUPACN-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC[NH+]1CCC(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)CC1
InChIInChI=1S/C18H26N6O2S/c1-4-23-9-7-14(8-10-23)19-17(25)12-27-18-20-21-22-24(18)15-11-13(2)5-6-16(15)26-3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,25)/p+1
InChIKeyKEAKGCDTZTUSBK-UHFFFAOYSA-O
MW391.52 g/mol
LogP0.25
Rot. Bonds7

About N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8682885) has the molecular formula C18H27N6O2S+ and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8682885
Molecular FormulaC18H27N6O2S+
Molecular Weight391.52 g/mol
Exact Mass391.19
IUPAC NameN-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC[NH+]1CCC(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)CC1
InChIInChI=1S/C18H26N6O2S/c1-4-23-9-7-14(8-10-23)19-17(25)12-27-18-20-21-22-24(18)15-11-13(2)5-6-16(15)26-3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,25)/p+1
InChIKeyKEAKGCDTZTUSBK-UHFFFAOYSA-O
XLogP0.25
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684683
N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3988913
N-(2-methoxyethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608749
N-cycloheptyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5023193
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 7856074
N-(1-ethylpiperidin-4-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693588
N-(1-adamantylmethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7856080
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
N-(butylcarbamoyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46617676
N-(5-chloro-2-pyridinyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2460477
N-cyclopentyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 5214277
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8682885) is N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide is CC[NH+]1CCC(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)CC1.
What is the InChIKey of N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is KEAKGCDTZTUSBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N6O2S/c1-4-23-9-7-14(8-10-23)19-17(25)12-27-18-20-21-22-24(18)15-11-13(2)5-6-16(15)26-3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,25)/p+1.
What are the key properties of N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 391.52 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8682885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).