N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide

C26H28N4O4S — CID 17490066

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H28N4O4S/c1-17-25(18(2)30(28-17)21-6-4-3-5-7-21)35-15-24(31)29-12-10-19(11-13-29)26(32)27-20-8-9-22-23(14-20)34-16-33-22/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,27,32)
InChIKeyYXRWWOMQHWAGQV-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.19
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide (PubChem CID 17490066) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide
PubChem CID17490066
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H28N4O4S/c1-17-25(18(2)30(28-17)21-6-4-3-5-7-21)35-15-24(31)29-12-10-19(11-13-29)26(32)27-20-8-9-22-23(14-20)34-16-33-22/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,27,32)
InChIKeyYXRWWOMQHWAGQV-UHFFFAOYSA-N
XLogP4.19
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(5-methyl-1-phenylpyrazole-3-carbonyl)piperidine-4-carboxamide
CID 55788858
N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 17474982
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
4-N-(1,3-benzodioxol-5-yl)-1-N-ethyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 166188583
1-(3-benzamido-3-phenylpropanoyl)-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 17482899
N-(1,3-benzodioxol-5-yl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118777
N-(1,3-benzodioxol-5-yl)-1-[2-(2-chlorophenoxy)acetyl]piperidine-4-carboxamide
CID 17466076
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
CID 16575048
1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41282914
N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 3244536
N-(1,3-benzodioxol-5-yl)-1-[2-(2,6-dichlorophenoxy)acetyl]piperidine-4-carboxamide
CID 17474650

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide (CID 17490066) is N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide?
The InChIKey is YXRWWOMQHWAGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-17-25(18(2)30(28-17)21-6-4-3-5-7-21)35-15-24(31)29-12-10-19(11-13-29)26(32)27-20-8-9-22-23(14-20)34-16-33-22/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,27,32).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 4.19, 6 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-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide is sourced from PubChem (CID 17490066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).