2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide

C29H31N3O3S — CID 26434841

IUPAC2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
SMILESO=C(CSc1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2o1)NCc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C29H31N3O3S/c33-26-6-2-21-10-17(1-4-23(21)31-26)15-30-27(34)16-36-28-32-24-11-22(3-5-25(24)35-28)29-12-18-7-19(13-29)9-20(8-18)14-29/h1,3-5,10-11,18-20H,2,6-9,12-16H2,(H,30,34)(H,31,33)
InChIKeyYOTPIYAWAHFZFJ-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.59
Rot. Bonds6

About 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide

2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide (PubChem CID 26434841) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
PubChem CID26434841
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
SMILESO=C(CSc1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2o1)NCc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C29H31N3O3S/c33-26-6-2-21-10-17(1-4-23(21)31-26)15-30-27(34)16-36-28-32-24-11-22(3-5-25(24)35-28)29-12-18-7-19(13-29)9-20(8-18)14-29/h1,3-5,10-11,18-20H,2,6-9,12-16H2,(H,30,34)(H,31,33)
InChIKeyYOTPIYAWAHFZFJ-UHFFFAOYSA-N
XLogP5.59
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 3164028
N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]-2-pyridin-2-ylsulfanylacetamide
CID 26434790
2-amino-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
CID 82496063
N-[(4-fluorophenyl)methyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 110768429
1-benzyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]urea
CID 110775001
N'-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]oxamide
CID 115191821
N-(1-adamantylcarbamoyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 4811630
N-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 166410295
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 644419
4-fluoro-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]benzamide
CID 110781545
1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]-3-propylurea
CID 110775002
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 7464685

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide?
The IUPAC name of 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide (CID 26434841) is 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide?
The canonical SMILES for 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide is O=C(CSc1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2o1)NCc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide?
The InChIKey is YOTPIYAWAHFZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c33-26-6-2-21-10-17(1-4-23(21)31-26)15-30-27(34)16-36-28-32-24-11-22(3-5-25(24)35-28)29-12-18-7-19(13-29)9-20(8-18)14-29/h1,3-5,10-11,18-20H,2,6-9,12-16H2,(H,30,34)(H,31,33).
What are the key properties of 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide?
2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide has a molecular weight of 501.65 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-adamantyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide is sourced from PubChem (CID 26434841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).