N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide

C22H22N4O4S — CID 3372354

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCOC(COc2ncnc3ccccc23)C1
InChIInChI=1S/C22H22N4O4S/c31-22(23-10-15-5-6-19-20(9-15)30-14-29-19)26-7-8-27-16(11-26)12-28-21-17-3-1-2-4-18(17)24-13-25-21/h1-6,9,13,16H,7-8,10-12,14H2,(H,23,31)
InChIKeyCTPANETUMUGBLU-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.51
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide (PubChem CID 3372354) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
PubChem CID3372354
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCOC(COc2ncnc3ccccc23)C1
InChIInChI=1S/C22H22N4O4S/c31-22(23-10-15-5-6-19-20(9-15)30-14-29-19)26-7-8-27-16(11-26)12-28-21-17-3-1-2-4-18(17)24-13-25-21/h1-6,9,13,16H,7-8,10-12,14H2,(H,23,31)
InChIKeyCTPANETUMUGBLU-UHFFFAOYSA-N
XLogP2.51
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 5016399
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3812632
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
(6-chloro-2H-chromen-3-yl)-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 3800574
[5-(2-phenylethynyl)furan-2-yl]-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 5008151
4,6-dimethyl-5-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]pyran-2-one
CID 74224302
(5-butyl-2-pyridinyl)-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 23987470
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide
CID 5016479

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide (CID 3372354) is N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide is S=C(NCc1ccc2c(c1)OCO2)N1CCOC(COc2ncnc3ccccc23)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide?
The InChIKey is CTPANETUMUGBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c31-22(23-10-15-5-6-19-20(9-15)30-14-29-19)26-7-8-27-16(11-26)12-28-21-17-3-1-2-4-18(17)24-13-25-21/h1-6,9,13,16H,7-8,10-12,14H2,(H,23,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide has a molecular weight of 438.51 g/mol, XLogP of 2.51, 5 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-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide is sourced from PubChem (CID 3372354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).