2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide

C28H33N5O6S — CID 10144514

IUPAC2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
SMILESCCC(NC(=O)C(CC(=O)N1CCCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccncc2)o1
InChIInChI=1S/C28H33N5O6S/c1-2-23(25(35)28-32-31-27(39-28)21-11-13-29-14-12-21)30-26(36)22(17-24(34)33-15-7-4-8-16-33)19-40(37,38)18-20-9-5-3-6-10-20/h3,5-6,9-14,22-23H,2,4,7-8,15-19H2,1H3,(H,30,36)
InChIKeyQRXYVWVAJPLBDU-UHFFFAOYSA-N
MW567.67 g/mol
LogP2.84
Rot. Bonds12

About 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide

2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide (PubChem CID 10144514) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
PubChem CID10144514
Molecular FormulaC28H33N5O6S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Name2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
SMILESCCC(NC(=O)C(CC(=O)N1CCCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccncc2)o1
InChIInChI=1S/C28H33N5O6S/c1-2-23(25(35)28-32-31-27(39-28)21-11-13-29-14-12-21)30-26(36)22(17-24(34)33-15-7-4-8-16-33)19-40(37,38)18-20-9-5-3-6-10-20/h3,5-6,9-14,22-23H,2,4,7-8,15-19H2,1H3,(H,30,36)
InChIKeyQRXYVWVAJPLBDU-UHFFFAOYSA-N
XLogP2.84
TPSA152.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide with MolForge

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Related Compounds

2-(benzylsulfonylmethyl)-4-oxo-N-[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 58649551
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide
CID 10231060
2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 58649509
2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]butanamide
CID 58649512
(2R)-2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 58628213
2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide
CID 22053931
(2S)-2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 91592615
[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate
CID 72648556
2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 10281040
N-[3-benzylsulfonyl-1-[[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 142244238
2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 90971403
N-[(2R)-3-benzylsulfonyl-1-oxo-1-[[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
CID 10239892

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide?
The IUPAC name of 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide (CID 10144514) is 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide is CCC(NC(=O)C(CC(=O)N1CCCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccncc2)o1.
What is the InChIKey of 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is QRXYVWVAJPLBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-2-23(25(35)28-32-31-27(39-28)21-11-13-29-14-12-21)30-26(36)22(17-24(34)33-15-7-4-8-16-33)19-40(37,38)18-20-9-5-3-6-10-20/h3,5-6,9-14,22-23H,2,4,7-8,15-19H2,1H3,(H,30,36).
What are the key properties of 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide?
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 567.67 g/mol, XLogP of 2.84, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 10144514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).