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

C17H22N4OS — CID 39074574

IUPAC[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(CSc3nccn3C)c2)CC1
InChIInChI=1S/C17H22N4OS/c1-19-8-10-21(11-9-19)16(22)15-5-3-4-14(12-15)13-23-17-18-6-7-20(17)2/h3-7,12H,8-11,13H2,1-2H3
InChIKeyHDYFCJAWVCGMIQ-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.10
Rot. Bonds4

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

[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 39074574) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID39074574
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(CSc3nccn3C)c2)CC1
InChIInChI=1S/C17H22N4OS/c1-19-8-10-21(11-9-19)16(22)15-5-3-4-14(12-15)13-23-17-18-6-7-20(17)2/h3-7,12H,8-11,13H2,1-2H3
InChIKeyHDYFCJAWVCGMIQ-UHFFFAOYSA-N
XLogP2.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 39074574) is [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(CSc3nccn3C)c2)CC1.
What is the InChIKey of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HDYFCJAWVCGMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-19-8-10-21(11-9-19)16(22)15-5-3-4-14(12-15)13-23-17-18-6-7-20(17)2/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 330.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 39074574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).