(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one

C26H32N6O3S2 — CID 162781841

IUPAC(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one
SMILESC=CC(=O)CNc1ccc(CN2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2=O)nc1
InChIInChI=1S/C26H32N6O3S2/c1-5-19(33)12-28-17-8-9-18(27-11-17)15-32-10-6-7-20(24(32)34)31-25-30-14-23(37-25)36-16-22-29-13-21(35-22)26(2,3)4/h5,8-9,11,13-14,20,28H,1,6-7,10,12,15-16H2,2-4H3,(H,30,31)/t20-/m1/s1
InChIKeyFEGVWYLWNVAMHV-HXUWFJFHSA-N
MW540.72 g/mol
LogP4.89
Rot. Bonds11

About (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one

(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one (PubChem CID 162781841) has the molecular formula C26H32N6O3S2 and a molecular weight of 540.72 g/mol. Its IUPAC name is (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one
PubChem CID162781841
Molecular FormulaC26H32N6O3S2
Molecular Weight540.72 g/mol
Exact Mass540.20
IUPAC Name(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one
SMILESC=CC(=O)CNc1ccc(CN2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2=O)nc1
InChIInChI=1S/C26H32N6O3S2/c1-5-19(33)12-28-17-8-9-18(27-11-17)15-32-10-6-7-20(24(32)34)31-25-30-14-23(37-25)36-16-22-29-13-21(35-22)26(2,3)4/h5,8-9,11,13-14,20,28H,1,6-7,10,12,15-16H2,2-4H3,(H,30,31)/t20-/m1/s1
InChIKeyFEGVWYLWNVAMHV-HXUWFJFHSA-N
XLogP4.89
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.72
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one?
The IUPAC name of (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one (CID 162781841) is (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one.
What is the SMILES notation for (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one?
The canonical SMILES for (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one is C=CC(=O)CNc1ccc(CN2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2=O)nc1.
What is the InChIKey of (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one?
The InChIKey is FEGVWYLWNVAMHV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N6O3S2/c1-5-19(33)12-28-17-8-9-18(27-11-17)15-32-10-6-7-20(24(32)34)31-25-30-14-23(37-25)36-16-22-29-13-21(35-22)26(2,3)4/h5,8-9,11,13-14,20,28H,1,6-7,10,12,15-16H2,2-4H3,(H,30,31)/t20-/m1/s1.
What are the key properties of (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one?
(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one has a molecular weight of 540.72 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-[[5-(2-oxobut-3-enylamino)-2-pyridinyl]methyl]piperidin-2-one is sourced from PubChem (CID 162781841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).