N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide

C22H33N3O4S — CID 170759068

IUPACN-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCC(c2nccs2)CC1)[C@@H](C)OCC12CCC(CC1)OC2
InChIInChI=1S/C22H33N3O4S/c1-15(28-13-22-7-3-18(4-8-22)29-14-22)19(24-16(2)26)21(27)25-10-5-17(6-11-25)20-23-9-12-30-20/h9,12,15,17-19H,3-8,10-11,13-14H2,1-2H3,(H,24,26)/t15-,18?,19+,22?/m1/s1
InChIKeyKCJCNDSTMFKXJA-XPKSXUOMSA-N
MW435.59 g/mol
LogP2.72
Rot. Bonds7

About N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide

N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide (PubChem CID 170759068) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide
PubChem CID170759068
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC NameN-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCC(c2nccs2)CC1)[C@@H](C)OCC12CCC(CC1)OC2
InChIInChI=1S/C22H33N3O4S/c1-15(28-13-22-7-3-18(4-8-22)29-14-22)19(24-16(2)26)21(27)25-10-5-17(6-11-25)20-23-9-12-30-20/h9,12,15,17-19H,3-8,10-11,13-14H2,1-2H3,(H,24,26)/t15-,18?,19+,22?/m1/s1
InChIKeyKCJCNDSTMFKXJA-XPKSXUOMSA-N
XLogP2.72
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide (CID 170759068) is N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCC(c2nccs2)CC1)[C@@H](C)OCC12CCC(CC1)OC2.
What is the InChIKey of N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide?
The InChIKey is KCJCNDSTMFKXJA-XPKSXUOMSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-15(28-13-22-7-3-18(4-8-22)29-14-22)19(24-16(2)26)21(27)25-10-5-17(6-11-25)20-23-9-12-30-20/h9,12,15,17-19H,3-8,10-11,13-14H2,1-2H3,(H,24,26)/t15-,18?,19+,22?/m1/s1.
What are the key properties of N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide?
N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide has a molecular weight of 435.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 170759068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).