3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine

C22H23N5OS — CID 158487750

IUPAC3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
SMILESC#Cc1cc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)ccn1
InChIInChI=1S/C22H23N5OS/c1-3-18-10-15(4-7-24-18)14-28-19-11-17(12-25-21(19)23)20-13-26-22(29-20)16-5-8-27(2)9-6-16/h1,4,7,10-13,16H,5-6,8-9,14H2,2H3,(H2,23,25)
InChIKeyCLLSKCNBORPNGP-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.55
Rot. Bonds5

About 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine

3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine (PubChem CID 158487750) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
PubChem CID158487750
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
SMILESC#Cc1cc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)ccn1
InChIInChI=1S/C22H23N5OS/c1-3-18-10-15(4-7-24-18)14-28-19-11-17(12-25-21(19)23)20-13-26-22(29-20)16-5-8-27(2)9-6-16/h1,4,7,10-13,16H,5-6,8-9,14H2,2H3,(H2,23,25)
InChIKeyCLLSKCNBORPNGP-UHFFFAOYSA-N
XLogP3.55
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine (CID 158487750) is 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine is C#Cc1cc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)ccn1.
What is the InChIKey of 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?
The InChIKey is CLLSKCNBORPNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-3-18-10-15(4-7-24-18)14-28-19-11-17(12-25-21(19)23)20-13-26-22(29-20)16-5-8-27(2)9-6-16/h1,4,7,10-13,16H,5-6,8-9,14H2,2H3,(H2,23,25).
What are the key properties of 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?
3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine has a molecular weight of 405.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 158487750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).