N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide

C21H23BrN2O3S — CID 60607207

IUPACN-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)s1
InChIInChI=1S/C21H23BrN2O3S/c1-14-2-8-19(28-14)21(27)23-17-10-12-24(13-11-17)20(26)9-7-18(25)15-3-5-16(22)6-4-15/h2-6,8,17H,7,9-13H2,1H3,(H,23,27)
InChIKeyMJIMXTMIIQZFPT-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.20
Rot. Bonds6

About N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide

N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide (PubChem CID 60607207) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide
PubChem CID60607207
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC NameN-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)s1
InChIInChI=1S/C21H23BrN2O3S/c1-14-2-8-19(28-14)21(27)23-17-10-12-24(13-11-17)20(26)9-7-18(25)15-3-5-16(22)6-4-15/h2-6,8,17H,7,9-13H2,1H3,(H,23,27)
InChIKeyMJIMXTMIIQZFPT-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-aminobutanoyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride
CID 119309719
N-(1-acetylpiperidin-4-yl)-4-(4-bromophenyl)-4-oxobutanamide
CID 51203664
5-methyl-N-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thiophene-2-carboxamide
CID 49361294
5-methyl-N-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]thiophene-2-carboxamide
CID 49361441
5-tert-butyl-N-[1-(3-methoxypropanoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 136515960
N-[1-(4-amino-3-methoxybutanoyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride
CID 120590841
N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]propanamide
CID 108556085
3-methoxy-N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]propanamide
CID 108556176
N-[1-[4-(4-chlorophenyl)-4-oxobutanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512668
5-methyl-N-[1-(2-thiomorpholin-3-ylacetyl)piperidin-4-yl]thiophene-2-carboxamide;hydrochloride
CID 119938169
N-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 49414960
5-[4-[(5-methylthiophene-2-carbonyl)amino]piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685360

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide (CID 60607207) is N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NC2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)s1.
What is the InChIKey of N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is MJIMXTMIIQZFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-14-2-8-19(28-14)21(27)23-17-10-12-24(13-11-17)20(26)9-7-18(25)15-3-5-16(22)6-4-15/h2-6,8,17H,7,9-13H2,1H3,(H,23,27).
What are the key properties of N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide?
N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 463.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-bromophenyl)-4-oxobutanoyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 60607207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).