3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide

C24H28N4O3S — CID 134328303

IUPAC3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide
SMILESCCc1cnc(-c2cc(OC[C@@H]3CCOC3)cc(C(=O)NC(C)c3ccc(C)nn3)c2)s1
InChIInChI=1S/C24H28N4O3S/c1-4-21-12-25-24(32-21)19-9-18(10-20(11-19)31-14-17-7-8-30-13-17)23(29)26-16(3)22-6-5-15(2)27-28-22/h5-6,9-12,16-17H,4,7-8,13-14H2,1-3H3,(H,26,29)/t16?,17-/m1/s1
InChIKeyCPQUPRVXRIYFHX-ZYMOGRSISA-N
MW452.58 g/mol
LogP4.38
Rot. Bonds8

About 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide

3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide (PubChem CID 134328303) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide.

Molecular Properties

Compound Name3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide
PubChem CID134328303
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide
SMILESCCc1cnc(-c2cc(OC[C@@H]3CCOC3)cc(C(=O)NC(C)c3ccc(C)nn3)c2)s1
InChIInChI=1S/C24H28N4O3S/c1-4-21-12-25-24(32-21)19-9-18(10-20(11-19)31-14-17-7-8-30-13-17)23(29)26-16(3)22-6-5-15(2)27-28-22/h5-6,9-12,16-17H,4,7-8,13-14H2,1-3H3,(H,26,29)/t16?,17-/m1/s1
InChIKeyCPQUPRVXRIYFHX-ZYMOGRSISA-N
XLogP4.38
TPSA86.23 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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide?
The IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide (CID 134328303) is 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide.
What is the SMILES notation for 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide?
The canonical SMILES for 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide is CCc1cnc(-c2cc(OC[C@@H]3CCOC3)cc(C(=O)NC(C)c3ccc(C)nn3)c2)s1.
What is the InChIKey of 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide?
The InChIKey is CPQUPRVXRIYFHX-ZYMOGRSISA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-4-21-12-25-24(32-21)19-9-18(10-20(11-19)31-14-17-7-8-30-13-17)23(29)26-16(3)22-6-5-15(2)27-28-22/h5-6,9-12,16-17H,4,7-8,13-14H2,1-3H3,(H,26,29)/t16?,17-/m1/s1.
What are the key properties of 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide?
3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide has a molecular weight of 452.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide is sourced from PubChem (CID 134328303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).