(E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

C29H38N6O3S2 — CID 137358236

IUPAC(E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIInChI=1S/C29H38N6O3S2/c1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-8-6-15-35(18-22)27(37)20-10-12-21(13-11-20)32-24(36)9-7-14-34(4)5/h7,9-13,16-17,22H,6,8,14-15,18-19H2,1-5H3,(H,31,33)(H,32,36)/b9-7+
InChIKeyLRXFEHJUJZDISP-VQHVLOKHSA-N
MW582.80 g/mol
LogP5.49
Rot. Bonds10

About (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 137358236) has the molecular formula C29H38N6O3S2 and a molecular weight of 582.80 g/mol. Its IUPAC name is (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID137358236
Molecular FormulaC29H38N6O3S2
Molecular Weight582.80 g/mol
Exact Mass582.24
IUPAC Name(E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIInChI=1S/C29H38N6O3S2/c1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-8-6-15-35(18-22)27(37)20-10-12-21(13-11-20)32-24(36)9-7-14-34(4)5/h7,9-13,16-17,22H,6,8,14-15,18-19H2,1-5H3,(H,31,33)(H,32,36)/b9-7+
InChIKeyLRXFEHJUJZDISP-VQHVLOKHSA-N
XLogP5.49
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.80
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 137358236) is (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.
What is the InChIKey of (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is LRXFEHJUJZDISP-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H38N6O3S2/c1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-8-6-15-35(18-22)27(37)20-10-12-21(13-11-20)32-24(36)9-7-14-34(4)5/h7,9-13,16-17,22H,6,8,14-15,18-19H2,1-5H3,(H,31,33)(H,32,36)/b9-7+.
What are the key properties of (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 582.80 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 137358236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).