[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone

C19H28N6O4S2 — CID 55653095

IUPAC[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc(CSc4nccn4C)o3)CC2)CC1
InChIInChI=1S/C19H28N6O4S2/c1-21-7-11-24(12-8-21)31(27,28)25-13-9-23(10-14-25)18(26)17-4-3-16(29-17)15-30-19-20-5-6-22(19)2/h3-6H,7-15H2,1-2H3
InChIKeyRXMYDWNFKOZIHO-UHFFFAOYSA-N
MW468.61 g/mol
LogP0.56
Rot. Bonds6

About [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone

[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55653095) has the molecular formula C19H28N6O4S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID55653095
Molecular FormulaC19H28N6O4S2
Molecular Weight468.61 g/mol
Exact Mass468.16
IUPAC Name[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc(CSc4nccn4C)o3)CC2)CC1
InChIInChI=1S/C19H28N6O4S2/c1-21-7-11-24(12-8-21)31(27,28)25-13-9-23(10-14-25)18(26)17-4-3-16(29-17)15-30-19-20-5-6-22(19)2/h3-6H,7-15H2,1-2H3
InChIKeyRXMYDWNFKOZIHO-UHFFFAOYSA-N
XLogP0.56
TPSA95.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-aminopiperidin-1-yl)-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone;dihydrochloride
CID 119373580
[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55977004
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 55616317
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 124690767
[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]piperidin-1-yl]methanone
CID 97023508
[5-(methylsulfanylmethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 118773727
[1-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55615893
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 120742864
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 166189885
N-(2-hydroxypropyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 110888106
2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid
CID 120580844

Frequently Asked Questions

What is the IUPAC name of [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (CID 55653095) is [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc(CSc4nccn4C)o3)CC2)CC1.
What is the InChIKey of [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is RXMYDWNFKOZIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4S2/c1-21-7-11-24(12-8-21)31(27,28)25-13-9-23(10-14-25)18(26)17-4-3-16(29-17)15-30-19-20-5-6-22(19)2/h3-6H,7-15H2,1-2H3.
What are the key properties of [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 468.61 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55653095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).