1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C20H23N5O5S — CID 55815879

IUPAC1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H23N5O5S/c1-12-10-31-20(21-12)24-18(27)13-4-6-25(7-5-13)9-17(26)23-19(28)22-14-2-3-15-16(8-14)30-11-29-15/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,21,24,27)(H2,22,23,26,28)
InChIKeyLTDBIKKOUBMQGC-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.18
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55815879) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55815879
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H23N5O5S/c1-12-10-31-20(21-12)24-18(27)13-4-6-25(7-5-13)9-17(26)23-19(28)22-14-2-3-15-16(8-14)30-11-29-15/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,21,24,27)(H2,22,23,26,28)
InChIKeyLTDBIKKOUBMQGC-UHFFFAOYSA-N
XLogP2.18
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995686
N-(1,3-benzodioxol-5-yl)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995661
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995611
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxamide
CID 8995762
N-(1,3-benzodioxol-5-yl)-2-[4-[(3,5-dimethylphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 3220948
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904109
N-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-4-carboxamide
CID 122138438
N-(1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30741112
N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 133313483
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909803
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248269
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 17428185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55815879) is 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1csc(NC(=O)C2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is LTDBIKKOUBMQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-12-10-31-20(21-12)24-18(27)13-4-6-25(7-5-13)9-17(26)23-19(28)22-14-2-3-15-16(8-14)30-11-29-15/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,21,24,27)(H2,22,23,26,28).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55815879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).