N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C19H21N5O5S — CID 46330704

IUPACN-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN(C)C(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1
InChIInChI=1S/C19H21N5O5S/c1-23(2)18(26)11-5-7-24(8-6-11)19(27)17-22-21-16(30-17)15(25)20-12-3-4-13-14(9-12)29-10-28-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,25)
InChIKeyNWODLOCSXUJJIV-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.46
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330704) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46330704
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN(C)C(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1
InChIInChI=1S/C19H21N5O5S/c1-23(2)18(26)11-5-7-24(8-6-11)19(27)17-22-21-16(30-17)15(25)20-12-3-4-13-14(9-12)29-10-28-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,25)
InChIKeyNWODLOCSXUJJIV-UHFFFAOYSA-N
XLogP1.46
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330684
N-(1,3-benzodioxol-5-yl)-5-[4-[(3-ethylphenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330711
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890915
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890863
N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330947
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(2,5-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890886
N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 98308809
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890917
N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816432
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(4-propylpiperazine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871586
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871595
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890900

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330704) is N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is CN(C)C(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NWODLOCSXUJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-23(2)18(26)11-5-7-24(8-6-11)19(27)17-22-21-16(30-17)15(25)20-12-3-4-13-14(9-12)29-10-28-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).