2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide

C27H33ClN4O2 — CID 118724915

IUPAC2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESO=C(C[C@@H]1CCN(CC2CC2)C[C@@H]1[C@H]1CC(c2ccccc2Cl)=NO1)NCCc1ccccn1
InChIInChI=1S/C27H33ClN4O2/c28-24-7-2-1-6-22(24)25-16-26(34-31-25)23-18-32(17-19-8-9-19)14-11-20(23)15-27(33)30-13-10-21-5-3-4-12-29-21/h1-7,12,19-20,23,26H,8-11,13-18H2,(H,30,33)/t20-,23-,26+/m0/s1
InChIKeyUBFNHBFWEOZYBO-AMZDPNTKSA-N
MW481.04 g/mol
LogP4.33
Rot. Bonds9

About 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide

2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 118724915) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID118724915
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESO=C(C[C@@H]1CCN(CC2CC2)C[C@@H]1[C@H]1CC(c2ccccc2Cl)=NO1)NCCc1ccccn1
InChIInChI=1S/C27H33ClN4O2/c28-24-7-2-1-6-22(24)25-16-26(34-31-25)23-18-32(17-19-8-9-19)14-11-20(23)15-27(33)30-13-10-21-5-3-4-12-29-21/h1-7,12,19-20,23,26H,8-11,13-18H2,(H,30,33)/t20-,23-,26+/m0/s1
InChIKeyUBFNHBFWEOZYBO-AMZDPNTKSA-N
XLogP4.33
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 118724915) is 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide is O=C(C[C@@H]1CCN(CC2CC2)C[C@@H]1[C@H]1CC(c2ccccc2Cl)=NO1)NCCc1ccccn1.
What is the InChIKey of 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is UBFNHBFWEOZYBO-AMZDPNTKSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c28-24-7-2-1-6-22(24)25-16-26(34-31-25)23-18-32(17-19-8-9-19)14-11-20(23)15-27(33)30-13-10-21-5-3-4-12-29-21/h1-7,12,19-20,23,26H,8-11,13-18H2,(H,30,33)/t20-,23-,26+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide?
2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 481.04 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 118724915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).