1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone

C16H21N3OS — CID 70764864

IUPAC1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1nccn1CC1CCCN(C(=O)Cc2ccsc2)C1
InChIInChI=1S/C16H21N3OS/c1-13-17-5-7-18(13)10-15-3-2-6-19(11-15)16(20)9-14-4-8-21-12-14/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3
InChIKeyXSZZGYIJEYAPOX-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.73
Rot. Bonds4

About 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone

1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 70764864) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID70764864
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1nccn1CC1CCCN(C(=O)Cc2ccsc2)C1
InChIInChI=1S/C16H21N3OS/c1-13-17-5-7-18(13)10-15-3-2-6-19(11-15)16(20)9-14-4-8-21-12-14/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3
InChIKeyXSZZGYIJEYAPOX-UHFFFAOYSA-N
XLogP2.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-((2-methyl-1H-imidazol-1-yl)methyl)piperidin-1-yl)(thiophen-2-yl)methanone
CID 52992571
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
(2,5-Dimethylthiophen-3-yl)-[3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 53604229
[3-(2-Propan-2-ylimidazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53618962
5-[3-(2-Propan-2-ylimidazol-1-yl)piperidine-1-carbonyl]thiophene-3-carboxamide
CID 53626072
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
CID 97466952
1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone
CID 97467308
1-[2-(diethylaminomethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone
CID 97467334
1-[2-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone
CID 97467348
1-[2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone
CID 97467380
1-[3-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone
CID 97471133
N-[1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]-N-methyl-2-thiophen-3-ylacetamide
CID 53185723

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone (CID 70764864) is 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone is Cc1nccn1CC1CCCN(C(=O)Cc2ccsc2)C1.
What is the InChIKey of 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is XSZZGYIJEYAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-17-5-7-18(13)10-15-3-2-6-19(11-15)16(20)9-14-4-8-21-12-14/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3.
What are the key properties of 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 303.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 70764864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).