N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine

C28H38N4OS — CID 59275017

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine
SMILESCC(C)CCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1N1CCCCC1
InChIInChI=1S/C28H38N4OS/c1-20(2)15-16-23-26(32-18-9-6-10-19-32)34-27(31-23)30-22-13-11-17-29-25(22)33-24-14-8-7-12-21(24)28(3,4)5/h7-8,11-14,17,20H,6,9-10,15-16,18-19H2,1-5H3,(H,30,31)
InChIKeyHAETXFWSHIVCQP-UHFFFAOYSA-N
MW478.71 g/mol
LogP7.95
Rot. Bonds8

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine (PubChem CID 59275017) has the molecular formula C28H38N4OS and a molecular weight of 478.71 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine
PubChem CID59275017
Molecular FormulaC28H38N4OS
Molecular Weight478.71 g/mol
Exact Mass478.28
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine
SMILESCC(C)CCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1N1CCCCC1
InChIInChI=1S/C28H38N4OS/c1-20(2)15-16-23-26(32-18-9-6-10-19-32)34-27(31-23)30-22-13-11-17-29-25(22)33-24-14-8-7-12-21(24)28(3,4)5/h7-8,11-14,17,20H,6,9-10,15-16,18-19H2,1-5H3,(H,30,31)
InChIKeyHAETXFWSHIVCQP-UHFFFAOYSA-N
XLogP7.95
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 57.95
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]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine (CID 59275017) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine is CC(C)CCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1N1CCCCC1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine?
The InChIKey is HAETXFWSHIVCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4OS/c1-20(2)15-16-23-26(32-18-9-6-10-19-32)34-27(31-23)30-22-13-11-17-29-25(22)33-24-14-8-7-12-21(24)28(3,4)5/h7-8,11-14,17,20H,6,9-10,15-16,18-19H2,1-5H3,(H,30,31).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine has a molecular weight of 478.71 g/mol, XLogP of 7.95, 8 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]-4-(3-methylbutyl)-5-piperidin-1-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 59275017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).