N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide

C18H24FN3O4S — CID 122497091

IUPACN-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide
SMILESCCOc1nc2ccc(OCC3(F)CC(OC[C@H](C)NC(C)=O)C3)nc2s1
InChIInChI=1S/C18H24FN3O4S/c1-4-24-17-21-14-5-6-15(22-16(14)27-17)26-10-18(19)7-13(8-18)25-9-11(2)20-12(3)23/h5-6,11,13H,4,7-10H2,1-3H3,(H,20,23)/t11-,13?,18?/m0/s1
InChIKeyPIIMPLXQKACLHN-UDBNUGGLSA-N
MW397.47 g/mol
LogP2.88
Rot. Bonds9

About N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497091) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497091
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC NameN-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide
SMILESCCOc1nc2ccc(OCC3(F)CC(OC[C@H](C)NC(C)=O)C3)nc2s1
InChIInChI=1S/C18H24FN3O4S/c1-4-24-17-21-14-5-6-15(22-16(14)27-17)26-10-18(19)7-13(8-18)25-9-11(2)20-12(3)23/h5-6,11,13H,4,7-10H2,1-3H3,(H,20,23)/t11-,13?,18?/m0/s1
InChIKeyPIIMPLXQKACLHN-UDBNUGGLSA-N
XLogP2.88
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide (CID 122497091) is N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide is CCOc1nc2ccc(OCC3(F)CC(OC[C@H](C)NC(C)=O)C3)nc2s1.
What is the InChIKey of N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is PIIMPLXQKACLHN-UDBNUGGLSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-4-24-17-21-14-5-6-15(22-16(14)27-17)26-10-18(19)7-13(8-18)25-9-11(2)20-12(3)23/h5-6,11,13H,4,7-10H2,1-3H3,(H,20,23)/t11-,13?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 397.47 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[(2-ethoxy-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxymethyl]-3-fluorocyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).