N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide

C21H21FN4O2S — CID 5016399

IUPACN-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
SMILESFc1ccccc1CNC(=S)N1CCOC(COc2ncnc3ccccc23)C1
InChIInChI=1S/C21H21FN4O2S/c22-18-7-3-1-5-15(18)11-23-21(29)26-9-10-27-16(12-26)13-28-20-17-6-2-4-8-19(17)24-14-25-20/h1-8,14,16H,9-13H2,(H,23,29)
InChIKeyMQVNDUBBDDHTKL-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.92
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide

N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide (PubChem CID 5016399) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
PubChem CID5016399
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
SMILESFc1ccccc1CNC(=S)N1CCOC(COc2ncnc3ccccc23)C1
InChIInChI=1S/C21H21FN4O2S/c22-18-7-3-1-5-15(18)11-23-21(29)26-9-10-27-16(12-26)13-28-20-17-6-2-4-8-19(17)24-14-25-20/h1-8,14,16H,9-13H2,(H,23,29)
InChIKeyMQVNDUBBDDHTKL-UHFFFAOYSA-N
XLogP2.92
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 3372354
3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
CID 3855774
N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3336148
4,6-dimethyl-5-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]pyran-2-one
CID 74224302
(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
(5-butyl-2-pyridinyl)-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 23987470
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
CID 3765705
3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one
CID 3429619
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide
CID 3785464
N-[(2-fluorophenyl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 124542983

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide (CID 5016399) is N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide is Fc1ccccc1CNC(=S)N1CCOC(COc2ncnc3ccccc23)C1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide?
The InChIKey is MQVNDUBBDDHTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-18-7-3-1-5-15(18)11-23-21(29)26-9-10-27-16(12-26)13-28-20-17-6-2-4-8-19(17)24-14-25-20/h1-8,14,16H,9-13H2,(H,23,29).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide?
N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide has a molecular weight of 412.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide is sourced from PubChem (CID 5016399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).