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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Related Compounds

3-(3-methoxyphenyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 3240479
US10174016, Example 60
CID 121397124
US10174016, Example 306
CID 121397132
US10174016, Example 180
CID 121397137
US10174016, Example 148
CID 121397138
US10174016, Example 233
CID 121397139
US10174016, Example 414
CID 121397150
US10174016, Example 134
CID 121397151
US10174016, Example 320
CID 121397157
US10174016, Example 297
CID 121397174
US10174016, Example 183
CID 121397175
US10174016, Example 44
CID 121397182

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).