1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone

C21H25N5O2S — CID 2997674

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1
InChIInChI=1S/C21H25N5O2S/c1-14-6-4-7-17(10-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-8-5-9-28-18/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3
InChIKeyDSCBSNPNSJHIME-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.54
Rot. Bonds7

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2997674) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2997674
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1
InChIInChI=1S/C21H25N5O2S/c1-14-6-4-7-17(10-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-8-5-9-28-18/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3
InChIKeyDSCBSNPNSJHIME-UHFFFAOYSA-N
XLogP3.54
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3386810
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4000746
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2085296
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2125848
1-[1-(3,5-Dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630313
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2998194
1-(2,5-Dimethyl-1-((tetrahydrofuran-2-yl)methyl)-1H-pyrrol-3-yl)-2-((1-(p-tolyl)-1H-tetrazol-5-yl)thio)ethan-1-one
CID 2998337
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2998364
1-[2,5-Dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethanone
CID 2998414
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2998640
2-[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2999096

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2997674) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is DSCBSNPNSJHIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-6-4-7-17(10-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-8-5-9-28-18/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 411.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2997674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).