3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide

C19H24BrN3OS2 — CID 30738035

IUPAC3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C19H24BrN3OS2/c1-25-17-5-3-2-4-16(17)21-19(24)8-9-22-10-12-23(13-11-22)14-15-6-7-18(20)26-15/h2-7H,8-14H2,1H3,(H,21,24)
InChIKeyRKYRXEKHYOQAFS-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.38
Rot. Bonds7

About 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide

3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 30738035) has the molecular formula C19H24BrN3OS2 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID30738035
Molecular FormulaC19H24BrN3OS2
Molecular Weight454.46 g/mol
Exact Mass453.05
IUPAC Name3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C19H24BrN3OS2/c1-25-17-5-3-2-4-16(17)21-19(24)8-9-22-10-12-23(13-11-22)14-15-6-7-18(20)26-15/h2-7H,8-14H2,1H3,(H,21,24)
InChIKeyRKYRXEKHYOQAFS-UHFFFAOYSA-N
XLogP4.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 30737783
N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
CID 55682674
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
CID 55625846
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 24589387
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 111543866
3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10578002
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
N-(2-bromophenyl)-3-pyrrolidin-1-ylpropanamide
CID 47148429
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9258950
1-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanol
CID 103656926

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide (CID 30738035) is 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CCN1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is RKYRXEKHYOQAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3OS2/c1-25-17-5-3-2-4-16(17)21-19(24)8-9-22-10-12-23(13-11-22)14-15-6-7-18(20)26-15/h2-7H,8-14H2,1H3,(H,21,24).
What are the key properties of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 454.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 30738035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).