N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine

C23H23ClN6OS — CID 129166127

IUPACN-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCSCC3)nc(NCc3cncc(Cl)c3)c2c1
InChIInChI=1S/C23H23ClN6OS/c1-14-21(15(2)31-29-14)17-3-4-20-19(10-17)22(26-12-16-9-18(24)13-25-11-16)28-23(27-20)30-5-7-32-8-6-30/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,26,27,28)
InChIKeyVQLHIRJOTQZIPP-UHFFFAOYSA-N
MW467.00 g/mol
LogP5.12
Rot. Bonds5

About N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine

N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine (PubChem CID 129166127) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine
PubChem CID129166127
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC NameN-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCSCC3)nc(NCc3cncc(Cl)c3)c2c1
InChIInChI=1S/C23H23ClN6OS/c1-14-21(15(2)31-29-14)17-3-4-20-19(10-17)22(26-12-16-9-18(24)13-25-11-16)28-23(27-20)30-5-7-32-8-6-30/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,26,27,28)
InChIKeyVQLHIRJOTQZIPP-UHFFFAOYSA-N
XLogP5.12
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine?
The IUPAC name of N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine (CID 129166127) is N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine?
The canonical SMILES for N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine is Cc1noc(C)c1-c1ccc2nc(N3CCSCC3)nc(NCc3cncc(Cl)c3)c2c1.
What is the InChIKey of N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine?
The InChIKey is VQLHIRJOTQZIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-14-21(15(2)31-29-14)17-3-4-20-19(10-17)22(26-12-16-9-18(24)13-25-11-16)28-23(27-20)30-5-7-32-8-6-30/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,26,27,28).
What are the key properties of N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine?
N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine has a molecular weight of 467.00 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine is sourced from PubChem (CID 129166127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).