4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide

C22H25N3O3S — CID 8655715

IUPAC4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1C
InChIInChI=1S/C22H25N3O3S/c1-15-6-5-7-17(16(15)2)23-22(29)25-12-10-24(11-13-25)21(26)20-14-27-18-8-3-4-9-19(18)28-20/h3-9,20H,10-14H2,1-2H3,(H,23,29)/t20-/m1/s1
InChIKeyNOWNOAWRFUXTGF-HXUWFJFHSA-N
MW411.53 g/mol
LogP2.98
Rot. Bonds2

About 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide

4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 8655715) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID8655715
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1C
InChIInChI=1S/C22H25N3O3S/c1-15-6-5-7-17(16(15)2)23-22(29)25-12-10-24(11-13-25)21(26)20-14-27-18-8-3-4-9-19(18)28-20/h3-9,20H,10-14H2,1-2H3,(H,23,29)/t20-/m1/s1
InChIKeyNOWNOAWRFUXTGF-HXUWFJFHSA-N
XLogP2.98
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 17322150
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655688
N-(2,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbothioamide
CID 5009727
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 17322160
N-(2-tert-butyl-6-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 23742090
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide (CID 8655715) is 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1C.
What is the InChIKey of 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is NOWNOAWRFUXTGF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-6-5-7-17(16(15)2)23-22(29)25-12-10-24(11-13-25)21(26)20-14-27-18-8-3-4-9-19(18)28-20/h3-9,20H,10-14H2,1-2H3,(H,23,29)/t20-/m1/s1.
What are the key properties of 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 411.53 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8655715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).