2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide

C12H17BrClN3OS — CID 102833952

IUPAC2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(NCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C12H17BrClN3OS/c13-10-5-9(19-12(10)14)6-16-8-1-3-17(4-2-8)7-11(15)18/h5,8,16H,1-4,6-7H2,(H2,15,18)
InChIKeyBHYVCEGVJHCZPD-UHFFFAOYSA-N
MW366.71 g/mol
LogP2.20
Rot. Bonds5

About 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide

2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide (PubChem CID 102833952) has the molecular formula C12H17BrClN3OS and a molecular weight of 366.71 g/mol. Its IUPAC name is 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
PubChem CID102833952
Molecular FormulaC12H17BrClN3OS
Molecular Weight366.71 g/mol
Exact Mass365.00
IUPAC Name2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(NCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C12H17BrClN3OS/c13-10-5-9(19-12(10)14)6-16-8-1-3-17(4-2-8)7-11(15)18/h5,8,16H,1-4,6-7H2,(H2,15,18)
InChIKeyBHYVCEGVJHCZPD-UHFFFAOYSA-N
XLogP2.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(5-Chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one
CID 31686628
4-[(5-Chlorothiophen-2-yl)methyl]piperazin-2-one
CID 47104644
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-(4-ethylpiperazin-1-yl)propanamide
CID 96452955
2-(4-Bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 102838297
2-(4-Bromo-5-chlorothiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 102840392
2-[4-[(5-Chlorothiophen-2-yl)methyl]piperazin-1-yl]propanamide
CID 17562028
[4-[(5-Chlorothiophen-2-yl)methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 24733361
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide
CID 71877508
N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]acetamide
CID 49439837
N-[(5-chlorothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide
CID 8547182
N-[(5-chlorothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-yl)-N-prop-2-enylacetamide
CID 8547183
N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide
CID 8548287

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide (CID 102833952) is 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide is NC(=O)CN1CCC(NCc2cc(Br)c(Cl)s2)CC1.
What is the InChIKey of 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide?
The InChIKey is BHYVCEGVJHCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3OS/c13-10-5-9(19-12(10)14)6-16-8-1-3-17(4-2-8)7-11(15)18/h5,8,16H,1-4,6-7H2,(H2,15,18).
What are the key properties of 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide?
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide has a molecular weight of 366.71 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide is sourced from PubChem (CID 102833952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).