N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine

C21H23N3O2S — CID 59128778

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(s1)COCC2
InChIInChI=1S/C21H23N3O2S/c1-21(2,3)14-7-4-5-9-17(14)26-19-16(8-6-11-22-19)24-20-23-15-10-12-25-13-18(15)27-20/h4-9,11H,10,12-13H2,1-3H3,(H,23,24)
InChIKeyWLUSOIRJMJNNNA-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.44
Rot. Bonds4

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine (PubChem CID 59128778) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine
PubChem CID59128778
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(s1)COCC2
InChIInChI=1S/C21H23N3O2S/c1-21(2,3)14-7-4-5-9-17(14)26-19-16(8-6-11-22-19)24-20-23-15-10-12-25-13-18(15)27-20/h4-9,11H,10,12-13H2,1-3H3,(H,23,24)
InChIKeyWLUSOIRJMJNNNA-UHFFFAOYSA-N
XLogP5.44
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine (CID 59128778) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(s1)COCC2.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine?
The InChIKey is WLUSOIRJMJNNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-21(2,3)14-7-4-5-9-17(14)26-19-16(8-6-11-22-19)24-20-23-15-10-12-25-13-18(15)27-20/h4-9,11H,10,12-13H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine has a molecular weight of 381.50 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine is sourced from PubChem (CID 59128778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).