(2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone

C17H20BrN3OS — CID 71800839

IUPAC(2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone
SMILESCn1ccnc1SCC1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C17H20BrN3OS/c1-20-11-8-19-17(20)23-12-13-6-9-21(10-7-13)16(22)14-4-2-3-5-15(14)18/h2-5,8,11,13H,6-7,9-10,12H2,1H3
InChIKeyKZHDUKRKNLKXLI-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.83
Rot. Bonds4

About (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone

(2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone (PubChem CID 71800839) has the molecular formula C17H20BrN3OS and a molecular weight of 394.34 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone
PubChem CID71800839
Molecular FormulaC17H20BrN3OS
Molecular Weight394.34 g/mol
Exact Mass393.05
IUPAC Name(2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone
SMILESCn1ccnc1SCC1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C17H20BrN3OS/c1-20-11-8-19-17(20)23-12-13-6-9-21(10-7-13)16(22)14-4-2-3-5-15(14)18/h2-5,8,11,13H,6-7,9-10,12H2,1H3
InChIKeyKZHDUKRKNLKXLI-UHFFFAOYSA-N
XLogP3.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxyphenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone
CID 71800834
(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494885
(2-bromophenyl)-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492757
1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 71800851
1-(4-bromophenyl)sulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
CID 71800894
(2-bromophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60776073
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800888
[4-(2-aminooxyethyl)piperidin-1-yl]-(2-bromophenyl)methanone
CID 84607755
N-(1,3-benzodioxol-5-yl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800885
N-[1-(2-bromobenzoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 108557809
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone (CID 71800839) is (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone is Cn1ccnc1SCC1CCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone?
The InChIKey is KZHDUKRKNLKXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS/c1-20-11-8-19-17(20)23-12-13-6-9-21(10-7-13)16(22)14-4-2-3-5-15(14)18/h2-5,8,11,13H,6-7,9-10,12H2,1H3.
What are the key properties of (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone?
(2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone has a molecular weight of 394.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 71800839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).