N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C16H24BrN3O2S — CID 9100137

IUPACN-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccc(Br)s2)CC1)C(C)C
InChIInChI=1S/C16H24BrN3O2S/c1-11(2)15(18-12(3)21)16(22)20-8-6-19(7-9-20)10-13-4-5-14(17)23-13/h4-5,11,15H,6-10H2,1-3H3,(H,18,21)/t15-/m1/s1
InChIKeyITSYVCQTVQHRAJ-OAHLLOKOSA-N
MW402.36 g/mol
LogP2.32
Rot. Bonds5

About N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 9100137) has the molecular formula C16H24BrN3O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID9100137
Molecular FormulaC16H24BrN3O2S
Molecular Weight402.36 g/mol
Exact Mass401.08
IUPAC NameN-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccc(Br)s2)CC1)C(C)C
InChIInChI=1S/C16H24BrN3O2S/c1-11(2)15(18-12(3)21)16(22)20-8-6-19(7-9-20)10-13-4-5-14(17)23-13/h4-5,11,15H,6-10H2,1-3H3,(H,18,21)/t15-/m1/s1
InChIKeyITSYVCQTVQHRAJ-OAHLLOKOSA-N
XLogP2.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100133
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9184645
N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55359549
2-[4-(2-acetamido-3-methylbutanoyl)piperazin-1-yl]-N-methylacetamide
CID 78803750
N-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetamide
CID 49437929
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
N-[(2R)-3-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]acetamide
CID 9021256
2-methyl-1-[4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 162374363

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 9100137) is N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@@H](C(=O)N1CCN(Cc2ccc(Br)s2)CC1)C(C)C.
What is the InChIKey of N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is ITSYVCQTVQHRAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24BrN3O2S/c1-11(2)15(18-12(3)21)16(22)20-8-6-19(7-9-20)10-13-4-5-14(17)23-13/h4-5,11,15H,6-10H2,1-3H3,(H,18,21)/t15-/m1/s1.
What are the key properties of N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 402.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 9100137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).