2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide

C24H28N4O3S — CID 146256671

IUPAC2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide
SMILESC=C(C)C(=O)NC1CCN(CCOc2ccc(Oc3nc4ncc(C)cc4s3)cc2)CC1
InChIInChI=1S/C24H28N4O3S/c1-16(2)23(29)26-18-8-10-28(11-9-18)12-13-30-19-4-6-20(7-5-19)31-24-27-22-21(32-24)14-17(3)15-25-22/h4-7,14-15,18H,1,8-13H2,2-3H3,(H,26,29)
InChIKeyULNCZRCQJWFPOM-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.33
Rot. Bonds8

About 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide

2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide (PubChem CID 146256671) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide
PubChem CID146256671
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide
SMILESC=C(C)C(=O)NC1CCN(CCOc2ccc(Oc3nc4ncc(C)cc4s3)cc2)CC1
InChIInChI=1S/C24H28N4O3S/c1-16(2)23(29)26-18-8-10-28(11-9-18)12-13-30-19-4-6-20(7-5-19)31-24-27-22-21(32-24)14-17(3)15-25-22/h4-7,14-15,18H,1,8-13H2,2-3H3,(H,26,29)
InChIKeyULNCZRCQJWFPOM-UHFFFAOYSA-N
XLogP4.33
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide (CID 146256671) is 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide is C=C(C)C(=O)NC1CCN(CCOc2ccc(Oc3nc4ncc(C)cc4s3)cc2)CC1.
What is the InChIKey of 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is ULNCZRCQJWFPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16(2)23(29)26-18-8-10-28(11-9-18)12-13-30-19-4-6-20(7-5-19)31-24-27-22-21(32-24)14-17(3)15-25-22/h4-7,14-15,18H,1,8-13H2,2-3H3,(H,26,29).
What are the key properties of 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide?
2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 452.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[2-[4-[(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenoxy]ethyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 146256671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).