N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide

C27H30F3N5O3S2 — CID 137358255

IUPACN-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(SCc4ncc(C(C)(C)C)o4)cs3)C2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O3S2/c1-5-21(36)33-19-9-8-16(11-18(19)27(28,29)30)24(37)35-10-6-7-17(13-35)32-25-34-23(15-40-25)39-14-22-31-12-20(38-22)26(2,3)4/h5,8-9,11-12,15,17H,1,6-7,10,13-14H2,2-4H3,(H,32,34)(H,33,36)/t17-/m1/s1
InChIKeyQINRYELAZAGJTN-QGZVFWFLSA-N
MW593.70 g/mol
LogP6.58
Rot. Bonds8

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

N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 137358255) has the molecular formula C27H30F3N5O3S2 and a molecular weight of 593.70 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID137358255
Molecular FormulaC27H30F3N5O3S2
Molecular Weight593.70 g/mol
Exact Mass593.17
IUPAC NameN-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(SCc4ncc(C(C)(C)C)o4)cs3)C2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O3S2/c1-5-21(36)33-19-9-8-16(11-18(19)27(28,29)30)24(37)35-10-6-7-17(13-35)32-25-34-23(15-40-25)39-14-22-31-12-20(38-22)26(2,3)4/h5,8-9,11-12,15,17H,1,6-7,10,13-14H2,2-4H3,(H,32,34)(H,33,36)/t17-/m1/s1
InChIKeyQINRYELAZAGJTN-QGZVFWFLSA-N
XLogP6.58
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 137358255) is N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(SCc4ncc(C(C)(C)C)o4)cs3)C2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QINRYELAZAGJTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30F3N5O3S2/c1-5-21(36)33-19-9-8-16(11-18(19)27(28,29)30)24(37)35-10-6-7-17(13-35)32-25-34-23(15-40-25)39-14-22-31-12-20(38-22)26(2,3)4/h5,8-9,11-12,15,17H,1,6-7,10,13-14H2,2-4H3,(H,32,34)(H,33,36)/t17-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 593.70 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 137358255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).