N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide

C20H22BrN5O2S — CID 112837877

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)NCc4ccc(Br)s4)CC3)n2)cc1
InChIInChI=1S/C20H22BrN5O2S/c1-14-2-4-15(5-3-14)19-23-18(28-24-19)13-25-8-10-26(11-9-25)20(27)22-12-16-6-7-17(21)29-16/h2-7H,8-13H2,1H3,(H,22,27)
InChIKeyNCMOHPBUGNUHHL-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.90
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 112837877) has the molecular formula C20H22BrN5O2S and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide
PubChem CID112837877
Molecular FormulaC20H22BrN5O2S
Molecular Weight476.40 g/mol
Exact Mass475.07
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)NCc4ccc(Br)s4)CC3)n2)cc1
InChIInChI=1S/C20H22BrN5O2S/c1-14-2-4-15(5-3-14)19-23-18(28-24-19)13-25-8-10-26(11-9-25)20(27)22-12-16-6-7-17(21)29-16/h2-7H,8-13H2,1H3,(H,22,27)
InChIKeyNCMOHPBUGNUHHL-UHFFFAOYSA-N
XLogP3.90
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide
CID 6485256
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
N-[(5-bromothiophen-2-yl)methyl]azetidine-1-carboxamide
CID 138041285
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
N-butyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 46508857
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
1-(2,5-dimethylthiophen-3-yl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 24611555
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55791253
N-[(5-bromothiophen-2-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 112817787
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide (CID 112837877) is N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide is Cc1ccc(-c2noc(CN3CCN(C(=O)NCc4ccc(Br)s4)CC3)n2)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is NCMOHPBUGNUHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2S/c1-14-2-4-15(5-3-14)19-23-18(28-24-19)13-25-8-10-26(11-9-25)20(27)22-12-16-6-7-17(21)29-16/h2-7H,8-13H2,1H3,(H,22,27).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 476.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 112837877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).