4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide

C13H20BrN3OS — CID 22110496

IUPAC4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H20BrN3OS/c1-10(2)15-13(18)17-7-5-16(6-8-17)9-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3,(H,15,18)
InChIKeyWKTWQNNLNRENBF-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.75
Rot. Bonds3

About 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 22110496) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID22110496
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H20BrN3OS/c1-10(2)15-13(18)17-7-5-16(6-8-17)9-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3,(H,15,18)
InChIKeyWKTWQNNLNRENBF-UHFFFAOYSA-N
XLogP2.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 22110496) is 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is WKTWQNNLNRENBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-10(2)15-13(18)17-7-5-16(6-8-17)9-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3,(H,15,18).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 22110496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).