N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide

C23H22N4O3S — CID 51069963

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc(-c2ccccc2)nc1N1CCSCC1
InChIInChI=1S/C23H22N4O3S/c28-23(25-13-16-6-7-19-20(12-16)30-15-29-19)18-14-24-21(17-4-2-1-3-5-17)26-22(18)27-8-10-31-11-9-27/h1-7,12,14H,8-11,13,15H2,(H,25,28)
InChIKeyFXOFKSRWLZEKTE-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide (PubChem CID 51069963) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide
PubChem CID51069963
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc(-c2ccccc2)nc1N1CCSCC1
InChIInChI=1S/C23H22N4O3S/c28-23(25-13-16-6-7-19-20(12-16)30-15-29-19)18-14-24-21(17-4-2-1-3-5-17)26-22(18)27-8-10-31-11-9-27/h1-7,12,14H,8-11,13,15H2,(H,25,28)
InChIKeyFXOFKSRWLZEKTE-UHFFFAOYSA-N
XLogP3.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
CID 42673393
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 42674257
N-cyclopropyl-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide
CID 83289853
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide
CID 42670188
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72901757
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689223
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690648
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenyl-1,3-oxazol-2-yl)benzamide
CID 9452573

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide (CID 51069963) is N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnc(-c2ccccc2)nc1N1CCSCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide?
The InChIKey is FXOFKSRWLZEKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-23(25-13-16-6-7-19-20(12-16)30-15-29-19)18-14-24-21(17-4-2-1-3-5-17)26-22(18)27-8-10-31-11-9-27/h1-7,12,14H,8-11,13,15H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.36, 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-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 51069963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).