N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C21H23ClN4O4 — CID 122497089

IUPACN-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3nc4ccccc4o3)c2Cl)C1
InChIInChI=1S/C21H23ClN4O4/c1-12(25-13(2)27)9-28-15-7-14(8-15)10-29-20-18(22)19(23-11-24-20)21-26-16-5-3-4-6-17(16)30-21/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,25,27)/t12-,14?,15?/m0/s1
InChIKeyCFPSFLUBOQEPIW-GRTSSRMGSA-N
MW430.89 g/mol
LogP3.64
Rot. Bonds8

About N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497089) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497089
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3nc4ccccc4o3)c2Cl)C1
InChIInChI=1S/C21H23ClN4O4/c1-12(25-13(2)27)9-28-15-7-14(8-15)10-29-20-18(22)19(23-11-24-20)21-26-16-5-3-4-6-17(16)30-21/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,25,27)/t12-,14?,15?/m0/s1
InChIKeyCFPSFLUBOQEPIW-GRTSSRMGSA-N
XLogP3.64
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[3-[[5-chloro-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497719
N-[(2S)-1-[3-(isoquinolin-1-yloxymethyl)cyclobutyl]oxypropan-2-yl]acetamide
CID 122497710
N-[(2S)-1-[3-[[3-chloro-4-(2-methoxyethoxy)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497759
N-[(2S)-1-[[6-[5-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide
CID 67777812
N-[(2S)-1-[3-[[5-fluoro-6-[(4-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122498053
N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497421
N-[1-[[5-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-4-fluoro-1H-pyrazol-3-yl]oxy]propan-2-yl]acetamide
CID 123858906
N-[(2S)-1-[1-[6-(cyclobutylmethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]acetamide
CID 58483998
N-[(2S)-1-[[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
CID 90354113
N-[(2S)-1-[3-[[2-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497754
N-[(2S)-1-[[5-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-1,2-oxazol-3-yl]oxy]propan-2-yl]acetamide
CID 67778633
N-[(2S)-1-[[2-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
CID 90354240

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497089) is N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3nc4ccccc4o3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is CFPSFLUBOQEPIW-GRTSSRMGSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-12(25-13(2)27)9-28-15-7-14(8-15)10-29-20-18(22)19(23-11-24-20)21-26-16-5-3-4-6-17(16)30-21/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,25,27)/t12-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 430.89 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).