1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone

C18H24N4OS — CID 136566094

IUPAC1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone
SMILESCC1(Cc2cccs2)CCCN1C(=O)Cn1nnc2c1CCCC2
InChIInChI=1S/C18H24N4OS/c1-18(12-14-6-4-11-24-14)9-5-10-21(18)17(23)13-22-16-8-3-2-7-15(16)19-20-22/h4,6,11H,2-3,5,7-10,12-13H2,1H3
InChIKeyFEDKXLZMWHZUKL-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.84
Rot. Bonds4

About 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone

1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone (PubChem CID 136566094) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone
PubChem CID136566094
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone
SMILESCC1(Cc2cccs2)CCCN1C(=O)Cn1nnc2c1CCCC2
InChIInChI=1S/C18H24N4OS/c1-18(12-14-6-4-11-24-14)9-5-10-21(18)17(23)13-22-16-8-3-2-7-15(16)19-20-22/h4,6,11H,2-3,5,7-10,12-13H2,1H3
InChIKeyFEDKXLZMWHZUKL-UHFFFAOYSA-N
XLogP2.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 136563312
2-methyl-N-(1-propylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 136562597
2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid
CID 82222640
2-ethyl-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83075965
1-(3-amino-2,2-dimethylpiperidin-1-yl)-2-thiophen-2-ylethanone
CID 115269326
2-ethyl-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 83075795
2-methyl-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperidine-2-carboxylic acid
CID 104598750
3-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid
CID 63136606
3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 122379886
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 91818391
2-(3-hydroxy-3-methylpiperidin-1-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 115873504
2-ethyl-1-(thiophen-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83071359

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone?
The IUPAC name of 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone (CID 136566094) is 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone is CC1(Cc2cccs2)CCCN1C(=O)Cn1nnc2c1CCCC2.
What is the InChIKey of 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone?
The InChIKey is FEDKXLZMWHZUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-18(12-14-6-4-11-24-14)9-5-10-21(18)17(23)13-22-16-8-3-2-7-15(16)19-20-22/h4,6,11H,2-3,5,7-10,12-13H2,1H3.
What are the key properties of 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone?
1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone has a molecular weight of 344.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(thiophen-2-ylmethyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone is sourced from PubChem (CID 136566094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).