N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide

C21H22N4O2S2 — CID 22971035

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)Cn3ccc4ccccc43)s2)o1
InChIInChI=1S/C21H22N4O2S2/c1-21(2,3)16-10-22-18(27-16)13-28-19-11-23-20(29-19)24-17(26)12-25-9-8-14-6-4-5-7-15(14)25/h4-11H,12-13H2,1-3H3,(H,23,24,26)
InChIKeyLSXRSPBNTNQSOE-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.31
Rot. Bonds6

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide (PubChem CID 22971035) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide
PubChem CID22971035
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)Cn3ccc4ccccc43)s2)o1
InChIInChI=1S/C21H22N4O2S2/c1-21(2,3)16-10-22-18(27-16)13-28-19-11-23-20(29-19)24-17(26)12-25-9-8-14-6-4-5-7-15(14)25/h4-11H,12-13H2,1-3H3,(H,23,24,26)
InChIKeyLSXRSPBNTNQSOE-UHFFFAOYSA-N
XLogP5.31
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide (CID 22971035) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide.
What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cn3ccc4ccccc43)s2)o1.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide?
The InChIKey is LSXRSPBNTNQSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-21(2,3)16-10-22-18(27-16)13-28-19-11-23-20(29-19)24-17(26)12-25-9-8-14-6-4-5-7-15(14)25/h4-11H,12-13H2,1-3H3,(H,23,24,26).
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide has a molecular weight of 426.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-indol-1-ylacetamide is sourced from PubChem (CID 22971035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).