2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C15H19N5O3S — CID 654760

IUPAC2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H19N5O3S/c1-22-12-7-11(8-13(9-12)23-2)20-15(16-17-18-20)24-10-14(21)19-5-3-4-6-19/h7-9H,3-6,10H2,1-2H3
InChIKeyGBPYLLWVPSEBHQ-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.39
Rot. Bonds6

About 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 654760) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID654760
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H19N5O3S/c1-22-12-7-11(8-13(9-12)23-2)20-15(16-17-18-20)24-10-14(21)19-5-3-4-6-19/h7-9H,3-6,10H2,1-2H3
InChIKeyGBPYLLWVPSEBHQ-UHFFFAOYSA-N
XLogP1.39
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-(2,6-dimethyl-piperidin-1-yl)-ethanone
CID 652400
N-(3,5-Dimethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655782
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259985
N-Cyclohexyl-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 859381
2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 646277
2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-N-(3-methoxy-phenyl)-acetamide
CID 654803
1-[2-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]pyrrolidin-2-one
CID 2633150
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 651598
N-Cyclopentyl-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 859382
N-Cyclopentyl-2-[1-(3,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1175566
2-[(1-allyl-1H-tetrazol-5-yl)thio]-N-(3-methoxyphenyl)acetamide
CID 1300331
2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-N-(3-methoxy-phenyl)-acetamide
CID 1383746

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 654760) is 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GBPYLLWVPSEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-22-12-7-11(8-13(9-12)23-2)20-15(16-17-18-20)24-10-14(21)19-5-3-4-6-19/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 349.42 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 654760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).