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

C23H26N4O3S — CID 172820224

IUPACN-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2cccc(-c3ncc(C)s3)c2OC[C@H]2CCCO2)nn1
InChIInChI=1S/C23H26N4O3S/c1-14-9-10-20(27-26-14)16(3)25-22(28)18-7-4-8-19(23-24-12-15(2)31-23)21(18)30-13-17-6-5-11-29-17/h4,7-10,12,16-17H,5-6,11,13H2,1-3H3,(H,25,28)/t16-,17-/m1/s1
InChIKeyUCYGKHYWZJJFBS-IAGOWNOFSA-N
MW438.55 g/mol
LogP4.27
Rot. Bonds7

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

N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide (PubChem CID 172820224) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide
PubChem CID172820224
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2cccc(-c3ncc(C)s3)c2OC[C@H]2CCCO2)nn1
InChIInChI=1S/C23H26N4O3S/c1-14-9-10-20(27-26-14)16(3)25-22(28)18-7-4-8-19(23-24-12-15(2)31-23)21(18)30-13-17-6-5-11-29-17/h4,7-10,12,16-17H,5-6,11,13H2,1-3H3,(H,25,28)/t16-,17-/m1/s1
InChIKeyUCYGKHYWZJJFBS-IAGOWNOFSA-N
XLogP4.27
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide (CID 172820224) is N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide is Cc1ccc([C@@H](C)NC(=O)c2cccc(-c3ncc(C)s3)c2OC[C@H]2CCCO2)nn1.
What is the InChIKey of N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is UCYGKHYWZJJFBS-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-14-9-10-20(27-26-14)16(3)25-22(28)18-7-4-8-19(23-24-12-15(2)31-23)21(18)30-13-17-6-5-11-29-17/h4,7-10,12,16-17H,5-6,11,13H2,1-3H3,(H,25,28)/t16-,17-/m1/s1.
What are the key properties of N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide?
N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 438.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-2-[[(2R)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 172820224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).