N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide

C19H24BrN3O3S — CID 112817787

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)NCc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C19H24BrN3O3S/c1-25-15-3-5-17(26-2)14(11-15)13-22-7-9-23(10-8-22)19(24)21-12-16-4-6-18(20)27-16/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,24)
InChIKeyNVCCJEYIZDQXSY-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.56
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 112817787) has the molecular formula C19H24BrN3O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID112817787
Molecular FormulaC19H24BrN3O3S
Molecular Weight454.39 g/mol
Exact Mass453.07
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)NCc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C19H24BrN3O3S/c1-25-15-3-5-17(26-2)14(11-15)13-22-7-9-23(10-8-22)19(24)21-12-16-4-6-18(20)27-16/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,24)
InChIKeyNVCCJEYIZDQXSY-UHFFFAOYSA-N
XLogP3.56
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]azetidine-1-carboxamide
CID 138041285
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343
4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 60551018
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 30959496
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111303297
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide
CID 112837877
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide (CID 112817787) is N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide is COc1ccc(OC)c(CN2CCN(C(=O)NCc3ccc(Br)s3)CC2)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is NVCCJEYIZDQXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3S/c1-25-15-3-5-17(26-2)14(11-15)13-22-7-9-23(10-8-22)19(24)21-12-16-4-6-18(20)27-16/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,24).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 454.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 112817787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).