N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide

C24H30N4O3S2 — CID 59913280

IUPACN-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide
SMILESCCc1cnc(C(C)Sc2cnc(NC(=O)[C@@H](NC(=O)CC(C)(C)C)c3ccccc3)s2)o1
InChIInChI=1S/C24H30N4O3S2/c1-6-17-13-25-22(31-17)15(2)32-19-14-26-23(33-19)28-21(30)20(16-10-8-7-9-11-16)27-18(29)12-24(3,4)5/h7-11,13-15,20H,6,12H2,1-5H3,(H,27,29)(H,26,28,30)/t15?,20-/m0/s1
InChIKeyWSVRMFUFVCOHDP-MBABXSBOSA-N
MW486.66 g/mol
LogP5.78
Rot. Bonds9

About N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide

N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide (PubChem CID 59913280) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide
PubChem CID59913280
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC NameN-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide
SMILESCCc1cnc(C(C)Sc2cnc(NC(=O)[C@@H](NC(=O)CC(C)(C)C)c3ccccc3)s2)o1
InChIInChI=1S/C24H30N4O3S2/c1-6-17-13-25-22(31-17)15(2)32-19-14-26-23(33-19)28-21(30)20(16-10-8-7-9-11-16)27-18(29)12-24(3,4)5/h7-11,13-15,20H,6,12H2,1-5H3,(H,27,29)(H,26,28,30)/t15?,20-/m0/s1
InChIKeyWSVRMFUFVCOHDP-MBABXSBOSA-N
XLogP5.78
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide (CID 59913280) is N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide is CCc1cnc(C(C)Sc2cnc(NC(=O)[C@@H](NC(=O)CC(C)(C)C)c3ccccc3)s2)o1.
What is the InChIKey of N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide?
The InChIKey is WSVRMFUFVCOHDP-MBABXSBOSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-6-17-13-25-22(31-17)15(2)32-19-14-26-23(33-19)28-21(30)20(16-10-8-7-9-11-16)27-18(29)12-24(3,4)5/h7-11,13-15,20H,6,12H2,1-5H3,(H,27,29)(H,26,28,30)/t15?,20-/m0/s1.
What are the key properties of N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide?
N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide has a molecular weight of 486.66 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 59913280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).