N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H22ClN3O3S — CID 1048331

IUPACN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22ClN3O3S/c22-16-13-15(5-6-17(16)25-8-2-1-3-9-25)23-21(29)24-20(26)14-4-7-18-19(12-14)28-11-10-27-18/h4-7,12-13H,1-3,8-11H2,(H2,23,24,26,29)
InChIKeyUIENYKHISAKOLS-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.23
Rot. Bonds3

About N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1048331) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1048331
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22ClN3O3S/c22-16-13-15(5-6-17(16)25-8-2-1-3-9-25)23-21(29)24-20(26)14-4-7-18-19(12-14)28-11-10-27-18/h4-7,12-13H,1-3,8-11H2,(H2,23,24,26,29)
InChIKeyUIENYKHISAKOLS-UHFFFAOYSA-N
XLogP4.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1048331) is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UIENYKHISAKOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-16-13-15(5-6-17(16)25-8-2-1-3-9-25)23-21(29)24-20(26)14-4-7-18-19(12-14)28-11-10-27-18/h4-7,12-13H,1-3,8-11H2,(H2,23,24,26,29).
What are the key properties of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1048331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).