N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C18H23ClN4O4S — CID 122497719

IUPACN-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cncs3)c2Cl)C1
InChIInChI=1S/C18H23ClN4O4S/c1-11(23-12(2)24)6-25-14-3-13(4-14)7-26-17-16(19)18(22-9-21-17)27-8-15-5-20-10-28-15/h5,9-11,13-14H,3-4,6-8H2,1-2H3,(H,23,24)/t11-,13?,14?/m0/s1
InChIKeyIJRJWQWNZUAKFN-XGNXJENSSA-N
MW426.93 g/mol
LogP2.86
Rot. Bonds10

About N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497719) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497719
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cncs3)c2Cl)C1
InChIInChI=1S/C18H23ClN4O4S/c1-11(23-12(2)24)6-25-14-3-13(4-14)7-26-17-16(19)18(22-9-21-17)27-8-15-5-20-10-28-15/h5,9-11,13-14H,3-4,6-8H2,1-2H3,(H,23,24)/t11-,13?,14?/m0/s1
InChIKeyIJRJWQWNZUAKFN-XGNXJENSSA-N
XLogP2.86
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497719) is N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cncs3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is IJRJWQWNZUAKFN-XGNXJENSSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-11(23-12(2)24)6-25-14-3-13(4-14)7-26-17-16(19)18(22-9-21-17)27-8-15-5-20-10-28-15/h5,9-11,13-14H,3-4,6-8H2,1-2H3,(H,23,24)/t11-,13?,14?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 426.93 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).