1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C15H21N5OS — CID 167987033

IUPAC1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC1(c2nn[nH]n2)CCCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C15H21N5OS/c1-15(14-16-18-19-17-14)8-4-9-20(11-15)13(21)7-2-5-12-6-3-10-22-12/h3,6,10H,2,4-5,7-9,11H2,1H3,(H,16,17,18,19)
InChIKeyPUQXODPYJKCBPO-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.16
Rot. Bonds5

About 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 167987033) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID167987033
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC1(c2nn[nH]n2)CCCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C15H21N5OS/c1-15(14-16-18-19-17-14)8-4-9-20(11-15)13(21)7-2-5-12-6-3-10-22-12/h3,6,10H,2,4-5,7-9,11H2,1H3,(H,16,17,18,19)
InChIKeyPUQXODPYJKCBPO-UHFFFAOYSA-N
XLogP2.16
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 120807749
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
3-ethyl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 63134703
2-(2-methoxyethyl)-8-(4-thiophen-2-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72860662
4-ethyl-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylic acid
CID 63124753
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
3-[2-(dimethylamino)ethyl]-8-(4-thiophen-2-ylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70760637
1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-4-thiophen-2-ylbutan-1-one
CID 45210811

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 167987033) is 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is CC1(c2nn[nH]n2)CCCN(C(=O)CCCc2cccs2)C1.
What is the InChIKey of 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is PUQXODPYJKCBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-15(14-16-18-19-17-14)8-4-9-20(11-15)13(21)7-2-5-12-6-3-10-22-12/h3,6,10H,2,4-5,7-9,11H2,1H3,(H,16,17,18,19).
What are the key properties of 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 319.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 167987033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).