3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride

C15H21BrClN5OS — CID 120643746

IUPAC3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)CCc1cc(Br)cs1
InChIInChI=1S/C15H20BrN5OS.ClH/c1-21-15(19-14(20-21)10-4-6-17-7-5-10)18-13(22)3-2-12-8-11(16)9-23-12;/h8-10,17H,2-7H2,1H3,(H,18,19,20,22);1H
InChIKeyWDMLEOFXKWVERD-UHFFFAOYSA-N
MW434.79 g/mol
LogP3.10
Rot. Bonds5

About 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride

3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride (PubChem CID 120643746) has the molecular formula C15H21BrClN5OS and a molecular weight of 434.79 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
PubChem CID120643746
Molecular FormulaC15H21BrClN5OS
Molecular Weight434.79 g/mol
Exact Mass433.03
IUPAC Name3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)CCc1cc(Br)cs1
InChIInChI=1S/C15H20BrN5OS.ClH/c1-21-15(19-14(20-21)10-4-6-17-7-5-10)18-13(22)3-2-12-8-11(16)9-23-12;/h8-10,17H,2-7H2,1H3,(H,18,19,20,22);1H
InChIKeyWDMLEOFXKWVERD-UHFFFAOYSA-N
XLogP3.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.79
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(1,3-thiazol-4-yl)propanamide;hydrochloride
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N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-thiophen-2-ylbutanamide;hydrochloride
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CID 120644600
3-(4-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide
CID 120642245
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CID 120644143
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(4-propan-2-ylphenyl)propanamide
CID 120643034
4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
CID 120642134
3-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
CID 120644136
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(4-propoxyphenyl)propanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride (CID 120643746) is 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)CCc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride?
The InChIKey is WDMLEOFXKWVERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5OS.ClH/c1-21-15(19-14(20-21)10-4-6-17-7-5-10)18-13(22)3-2-12-8-11(16)9-23-12;/h8-10,17H,2-7H2,1H3,(H,18,19,20,22);1H.
What are the key properties of 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride?
3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride has a molecular weight of 434.79 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 120643746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).