N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

C20H29N3O4S — CID 122497848

IUPACN-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCCOc1nc2c(C)cc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)nc2s1
InChIInChI=1S/C20H29N3O4S/c1-5-25-20-23-18-12(2)10-17(22-19(18)28-20)27-16-8-6-15(7-9-16)26-11-13(3)21-14(4)24/h10,13,15-16H,5-9,11H2,1-4H3,(H,21,24)/t13-,15?,16?/m0/s1
InChIKeyQLNWTNYBOGDKMB-JEYLPNPQSA-N
MW407.54 g/mol
LogP3.63
Rot. Bonds8

About N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497848) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497848
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCCOc1nc2c(C)cc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)nc2s1
InChIInChI=1S/C20H29N3O4S/c1-5-25-20-23-18-12(2)10-17(22-19(18)28-20)27-16-8-6-15(7-9-16)26-11-13(3)21-14(4)24/h10,13,15-16H,5-9,11H2,1-4H3,(H,21,24)/t13-,15?,16?/m0/s1
InChIKeyQLNWTNYBOGDKMB-JEYLPNPQSA-N
XLogP3.63
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497848) is N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is CCOc1nc2c(C)cc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)nc2s1.
What is the InChIKey of N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is QLNWTNYBOGDKMB-JEYLPNPQSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-5-25-20-23-18-12(2)10-17(22-19(18)28-20)27-16-8-6-15(7-9-16)26-11-13(3)21-14(4)24/h10,13,15-16H,5-9,11H2,1-4H3,(H,21,24)/t13-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(2-ethoxy-7-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).