3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide

C21H22N4O2S2 — CID 22971047

IUPAC3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide
SMILESCC(C)c1cnc(CSc2cnc(NC(=O)CCc3c[nH]c4ccccc34)s2)o1
InChIInChI=1S/C21H22N4O2S2/c1-13(2)17-10-23-19(27-17)12-28-20-11-24-21(29-20)25-18(26)8-7-14-9-22-16-6-4-3-5-15(14)16/h3-6,9-11,13,22H,7-8,12H2,1-2H3,(H,24,25,26)
InChIKeyMHDRTQVWPYHPIU-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.60
Rot. Bonds8

About 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide

3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 22971047) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide
PubChem CID22971047
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide
SMILESCC(C)c1cnc(CSc2cnc(NC(=O)CCc3c[nH]c4ccccc34)s2)o1
InChIInChI=1S/C21H22N4O2S2/c1-13(2)17-10-23-19(27-17)12-28-20-11-24-21(29-20)25-18(26)8-7-14-9-22-16-6-4-3-5-15(14)16/h3-6,9-11,13,22H,7-8,12H2,1-2H3,(H,24,25,26)
InChIKeyMHDRTQVWPYHPIU-UHFFFAOYSA-N
XLogP5.60
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide (CID 22971047) is 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide is CC(C)c1cnc(CSc2cnc(NC(=O)CCc3c[nH]c4ccccc34)s2)o1.
What is the InChIKey of 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is MHDRTQVWPYHPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-13(2)17-10-23-19(27-17)12-28-20-11-24-21(29-20)25-18(26)8-7-14-9-22-16-6-4-3-5-15(14)16/h3-6,9-11,13,22H,7-8,12H2,1-2H3,(H,24,25,26).
What are the key properties of 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide?
3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 426.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 22971047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).