2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide

C28H29N3O3S — CID 55979484

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1ccccc1CN1CCC(NC(=O)c2ccccc2CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C28H29N3O3S/c1-33-25-12-6-3-8-20(25)18-31-16-14-22(15-17-31)29-27(32)23-10-4-2-9-21(23)19-35-28-30-24-11-5-7-13-26(24)34-28/h2-13,22H,14-19H2,1H3,(H,29,32)
InChIKeyCYWFSFNQNLIJRB-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.52
Rot. Bonds8

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 55979484) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
PubChem CID55979484
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1ccccc1CN1CCC(NC(=O)c2ccccc2CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C28H29N3O3S/c1-33-25-12-6-3-8-20(25)18-31-16-14-22(15-17-31)29-27(32)23-10-4-2-9-21(23)19-35-28-30-24-11-5-7-13-26(24)34-28/h2-13,22H,14-19H2,1H3,(H,29,32)
InChIKeyCYWFSFNQNLIJRB-UHFFFAOYSA-N
XLogP5.52
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553747
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55991837
1-(4-methoxyphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55978323
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
CID 86952826
2-methoxy-N-[1-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55979600
5-ethyl-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-phenylpyrazole-4-carboxamide
CID 55951357

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide (CID 55979484) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide is COc1ccccc1CN1CCC(NC(=O)c2ccccc2CSc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is CYWFSFNQNLIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-33-25-12-6-3-8-20(25)18-31-16-14-22(15-17-31)29-27(32)23-10-4-2-9-21(23)19-35-28-30-24-11-5-7-13-26(24)34-28/h2-13,22H,14-19H2,1H3,(H,29,32).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 487.63 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 55979484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).