N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

C24H24N4O4S — CID 46084319

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESCc1ccsc1C(=O)N1CCN(c2ncccc2C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H24N4O4S/c1-16-6-12-33-21(16)24(30)28-10-8-27(9-11-28)22-18(3-2-7-25-22)23(29)26-14-17-4-5-19-20(13-17)32-15-31-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,29)
InChIKeyAMFUDABRXMDPQA-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.07
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 46084319) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
PubChem CID46084319
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESCc1ccsc1C(=O)N1CCN(c2ncccc2C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H24N4O4S/c1-16-6-12-33-21(16)24(30)28-10-8-27(9-11-28)22-18(3-2-7-25-22)23(29)26-14-17-4-5-19-20(13-17)32-15-31-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,29)
InChIKeyAMFUDABRXMDPQA-UHFFFAOYSA-N
XLogP3.07
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31637133
2-[4-(pyridine-2-carbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 42691375
N-(1,3-benzodioxol-5-ylmethyl)-3-bromopyridine-2-carboxamide
CID 107518056
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208245
N-(1,3-benzodioxol-5-ylmethyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 39004143
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 84576958
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084647
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-3-pyridinyl)pyrrole-2-carboxamide
CID 53054931
5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 53122961
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide (CID 46084319) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide is Cc1ccsc1C(=O)N1CCN(c2ncccc2C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is AMFUDABRXMDPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-16-6-12-33-21(16)24(30)28-10-8-27(9-11-28)22-18(3-2-7-25-22)23(29)26-14-17-4-5-19-20(13-17)32-15-31-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46084319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).