[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

C19H21BrN4O2S2 — CID 55616317

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
SMILESCn1ccnc1SCc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)o1
InChIInChI=1S/C19H21BrN4O2S2/c1-22-7-6-21-19(22)27-13-14-2-4-16(26-14)18(25)24-10-8-23(9-11-24)12-15-3-5-17(20)28-15/h2-7H,8-13H2,1H3
InChIKeyKAZHAKMYWHISAM-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.09
Rot. Bonds6

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (PubChem CID 55616317) has the molecular formula C19H21BrN4O2S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
PubChem CID55616317
Molecular FormulaC19H21BrN4O2S2
Molecular Weight481.44 g/mol
Exact Mass480.03
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
SMILESCn1ccnc1SCc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)o1
InChIInChI=1S/C19H21BrN4O2S2/c1-22-7-6-21-19(22)27-13-14-2-4-16(26-14)18(25)24-10-8-23(9-11-24)12-15-3-5-17(20)28-15/h2-7H,8-13H2,1H3
InChIKeyKAZHAKMYWHISAM-UHFFFAOYSA-N
XLogP4.09
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55977004
[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 55653095
(4-aminopiperidin-1-yl)-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone;dihydrochloride
CID 119373580
[(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
[1-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55615893
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 120742864
N-[1-(4-bromophenyl)propyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 55616635
N-(3,5-dimethylphenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 35440363
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 166189885
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 60515907
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 9100176

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (CID 55616317) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is Cn1ccnc1SCc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)o1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The InChIKey is KAZHAKMYWHISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S2/c1-22-7-6-21-19(22)27-13-14-2-4-16(26-14)18(25)24-10-8-23(9-11-24)12-15-3-5-17(20)28-15/h2-7H,8-13H2,1H3.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 481.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 55616317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).