N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide

C25H30N6O3S2 — CID 137358275

IUPACN-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)nc1
InChIInChI=1S/C25H30N6O3S2/c1-5-20(32)29-16-8-9-18(26-11-16)23(33)31-10-6-7-17(14-31)30-24-28-13-22(36-24)35-15-21-27-12-19(34-21)25(2,3)4/h5,8-9,11-13,17H,1,6-7,10,14-15H2,2-4H3,(H,28,30)(H,29,32)/t17-/m1/s1
InChIKeyUVGATDDZBKJSAL-QGZVFWFLSA-N
MW526.69 g/mol
LogP4.96
Rot. Bonds8

About N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide

N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (PubChem CID 137358275) has the molecular formula C25H30N6O3S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
PubChem CID137358275
Molecular FormulaC25H30N6O3S2
Molecular Weight526.69 g/mol
Exact Mass526.18
IUPAC NameN-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)nc1
InChIInChI=1S/C25H30N6O3S2/c1-5-20(32)29-16-8-9-18(26-11-16)23(33)31-10-6-7-17(14-31)30-24-28-13-22(36-24)35-15-21-27-12-19(34-21)25(2,3)4/h5,8-9,11-13,17H,1,6-7,10,14-15H2,2-4H3,(H,28,30)(H,29,32)/t17-/m1/s1
InChIKeyUVGATDDZBKJSAL-QGZVFWFLSA-N
XLogP4.96
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (CID 137358275) is N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)nc1.
What is the InChIKey of N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The InChIKey is UVGATDDZBKJSAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N6O3S2/c1-5-20(32)29-16-8-9-18(26-11-16)23(33)31-10-6-7-17(14-31)30-24-28-13-22(36-24)35-15-21-27-12-19(34-21)25(2,3)4/h5,8-9,11-13,17H,1,6-7,10,14-15H2,2-4H3,(H,28,30)(H,29,32)/t17-/m1/s1.
What are the key properties of N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 526.69 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 137358275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).