2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide

C21H26N4O3S — CID 141350280

IUPAC2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide
SMILESCC(C)Oc1ccc(Oc2ncc(-c3cc(C(C)NC(=O)C(C)C)[nH]n3)s2)cc1
InChIInChI=1S/C21H26N4O3S/c1-12(2)20(26)23-14(5)17-10-18(25-24-17)19-11-22-21(29-19)28-16-8-6-15(7-9-16)27-13(3)4/h6-14H,1-5H3,(H,23,26)(H,24,25)
InChIKeySHIPUUFKOQEXDR-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.95
Rot. Bonds8

About 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide

2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide (PubChem CID 141350280) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide
PubChem CID141350280
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide
SMILESCC(C)Oc1ccc(Oc2ncc(-c3cc(C(C)NC(=O)C(C)C)[nH]n3)s2)cc1
InChIInChI=1S/C21H26N4O3S/c1-12(2)20(26)23-14(5)17-10-18(25-24-17)19-11-22-21(29-19)28-16-8-6-15(7-9-16)27-13(3)4/h6-14H,1-5H3,(H,23,26)(H,24,25)
InChIKeySHIPUUFKOQEXDR-UHFFFAOYSA-N
XLogP4.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide (CID 141350280) is 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide is CC(C)Oc1ccc(Oc2ncc(-c3cc(C(C)NC(=O)C(C)C)[nH]n3)s2)cc1.
What is the InChIKey of 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide?
The InChIKey is SHIPUUFKOQEXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-12(2)20(26)23-14(5)17-10-18(25-24-17)19-11-22-21(29-19)28-16-8-6-15(7-9-16)27-13(3)4/h6-14H,1-5H3,(H,23,26)(H,24,25).
What are the key properties of 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide?
2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide has a molecular weight of 414.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide is sourced from PubChem (CID 141350280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).