[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone

C18H23N3OS — CID 39074526

IUPAC[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3nccn3C)c2)CC1
InChIInChI=1S/C18H23N3OS/c1-14-6-9-21(10-7-14)17(22)16-5-3-4-15(12-16)13-23-18-19-8-11-20(18)2/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3
InChIKeyIWCBXMZCVOIRLA-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.58
Rot. Bonds4

About [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone

[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 39074526) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID39074526
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3nccn3C)c2)CC1
InChIInChI=1S/C18H23N3OS/c1-14-6-9-21(10-7-14)17(22)16-5-3-4-15(12-16)13-23-18-19-8-11-20(18)2/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3
InChIKeyIWCBXMZCVOIRLA-UHFFFAOYSA-N
XLogP3.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 39074479
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 86875265
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 166189885
N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39074569
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylmethoxycyclopentyl)benzamide
CID 71846698
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 43530165
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide
CID 51102696
(4-aminopiperidin-1-yl)-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone;dihydrochloride
CID 119373580
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020

Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone (CID 39074526) is [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(CSc3nccn3C)c2)CC1.
What is the InChIKey of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is IWCBXMZCVOIRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-14-6-9-21(10-7-14)17(22)16-5-3-4-15(12-16)13-23-18-19-8-11-20(18)2/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3.
What are the key properties of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 329.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 39074526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).