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

C20H22N6OS — CID 39074479

IUPAC[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1ccnc1SCc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C20H22N6OS/c1-24-9-8-23-20(24)28-15-16-4-2-5-17(14-16)18(27)25-10-12-26(13-11-25)19-21-6-3-7-22-19/h2-9,14H,10-13,15H2,1H3
InChIKeyREJMLUSKVHNILV-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.46
Rot. Bonds5

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

[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 39074479) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID39074479
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1ccnc1SCc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C20H22N6OS/c1-24-9-8-23-20(24)28-15-16-4-2-5-17(14-16)18(27)25-10-12-26(13-11-25)19-21-6-3-7-22-19/h2-9,14H,10-13,15H2,1H3
InChIKeyREJMLUSKVHNILV-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methylpiperidin-1-yl)methanone
CID 39074526
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 86875265
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9200850
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 166189885
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39074569
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
(3-methylsulfinylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 146127206
(3-methoxyphenyl)-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 71779958
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 43530165

Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 39074479) is [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cn1ccnc1SCc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is REJMLUSKVHNILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-24-9-8-23-20(24)28-15-16-4-2-5-17(14-16)18(27)25-10-12-26(13-11-25)19-21-6-3-7-22-19/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 394.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 39074479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).