(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate

C11H14BrN2O2S- — CID 86634994

IUPAC(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(Br)s2)CCN1C(=O)[O-]
InChIInChI=1S/C11H15BrN2O2S/c1-8-6-13(4-5-14(8)11(15)16)7-9-2-3-10(12)17-9/h2-3,8H,4-7H2,1H3,(H,15,16)/p-1/t8-/m0/s1
InChIKeyNWTGWGRNSPTXED-QMMMGPOBSA-M
MW318.22 g/mol
LogP1.36
Rot. Bonds2

About (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate

(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 86634994) has the molecular formula C11H14BrN2O2S- and a molecular weight of 318.22 g/mol. Its IUPAC name is (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID86634994
Molecular FormulaC11H14BrN2O2S-
Molecular Weight318.22 g/mol
Exact Mass317.00
IUPAC Name(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(Br)s2)CCN1C(=O)[O-]
InChIInChI=1S/C11H15BrN2O2S/c1-8-6-13(4-5-14(8)11(15)16)7-9-2-3-10(12)17-9/h2-3,8H,4-7H2,1H3,(H,15,16)/p-1/t8-/m0/s1
InChIKeyNWTGWGRNSPTXED-QMMMGPOBSA-M
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 68892622
4-[(5-bromothiophen-2-yl)methyl]-1-ethyl-2-methylpiperazine
CID 63635018
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 112568140
1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672227
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270
(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid
CID 69261350
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine
CID 115688536
1-[(5-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219165
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657
N-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetamide
CID 49437929

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 86634994) is (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(Br)s2)CCN1C(=O)[O-].
What is the InChIKey of (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is NWTGWGRNSPTXED-QMMMGPOBSA-M. The full InChI is InChI=1S/C11H15BrN2O2S/c1-8-6-13(4-5-14(8)11(15)16)7-9-2-3-10(12)17-9/h2-3,8H,4-7H2,1H3,(H,15,16)/p-1/t8-/m0/s1.
What are the key properties of (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 318.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86634994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).