1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide

C18H28BrN3O2S — CID 78896334

IUPAC1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N(C)C(=O)C1CCN(C(=O)CN(C)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H28BrN3O2S/c1-13(2)21(4)18(24)14-7-9-22(10-8-14)17(23)12-20(3)11-15-5-6-16(19)25-15/h5-6,13-14H,7-12H2,1-4H3
InChIKeyGUTOBULZSDTWBP-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.05
Rot. Bonds6

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

1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 78896334) has the molecular formula C18H28BrN3O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID78896334
Molecular FormulaC18H28BrN3O2S
Molecular Weight430.41 g/mol
Exact Mass429.11
IUPAC Name1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N(C)C(=O)C1CCN(C(=O)CN(C)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H28BrN3O2S/c1-13(2)21(4)18(24)14-7-9-22(10-8-14)17(23)12-20(3)11-15-5-6-16(19)25-15/h5-6,13-14H,7-12H2,1-4H3
InChIKeyGUTOBULZSDTWBP-UHFFFAOYSA-N
XLogP3.05
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide (CID 78896334) is 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide is CC(C)N(C)C(=O)C1CCN(C(=O)CN(C)Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is GUTOBULZSDTWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2S/c1-13(2)21(4)18(24)14-7-9-22(10-8-14)17(23)12-20(3)11-15-5-6-16(19)25-15/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide?
1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 430.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 78896334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).