2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate

C29H32N4O6S — CID 70088817

IUPAC2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
SMILESCC(=O)OCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3o2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C29H32N4O6S/c1-19-16-22-6-5-9-26(28(22)30-18-19)40(36,37)32-24(17-27-31-23-7-3-4-8-25(23)39-27)29(35)33-13-10-21(11-14-33)12-15-38-20(2)34/h3-9,16,18,21,24,32H,10-15,17H2,1-2H3/t24-/m0/s1
InChIKeyGKHCNXRHAJQASF-DEOSSOPVSA-N
MW564.66 g/mol
LogP3.77
Rot. Bonds9

About 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate

2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate (PubChem CID 70088817) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
PubChem CID70088817
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
SMILESCC(=O)OCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3o2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C29H32N4O6S/c1-19-16-22-6-5-9-26(28(22)30-18-19)40(36,37)32-24(17-27-31-23-7-3-4-8-25(23)39-27)29(35)33-13-10-21(11-14-33)12-15-38-20(2)34/h3-9,16,18,21,24,32H,10-15,17H2,1-2H3/t24-/m0/s1
InChIKeyGKHCNXRHAJQASF-DEOSSOPVSA-N
XLogP3.77
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide
CID 54042720
3-methyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]quinoline-8-sulfonamide
CID 94799039
N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide
CID 19012991
2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
CID 54396865
N-(2-amino-1-cyclopentylethyl)-3-methylquinoline-8-sulfonamide
CID 120585099
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]quinoline-8-sulfonamide
CID 20950520
(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 163202955
N-[[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]methyl]quinoline-8-sulfonamide
CID 72717929
2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
CID 70087742
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928
3-methyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]quinoline-8-sulfonamide
CID 86804960
methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate
CID 70084549

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?
The IUPAC name of 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate (CID 70088817) is 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate.
What is the SMILES notation for 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?
The canonical SMILES for 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate is CC(=O)OCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3o2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1.
What is the InChIKey of 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?
The InChIKey is GKHCNXRHAJQASF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-19-16-22-6-5-9-26(28(22)30-18-19)40(36,37)32-24(17-27-31-23-7-3-4-8-25(23)39-27)29(35)33-13-10-21(11-14-33)12-15-38-20(2)34/h3-9,16,18,21,24,32H,10-15,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?
2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate has a molecular weight of 564.66 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate is sourced from PubChem (CID 70088817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).