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

C22H24N4O2S2 — CID 22971049

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCc3c[nH]c4ccccc34)s2)o1
InChIInChI=1S/C22H24N4O2S2/c1-22(2,3)17-11-24-19(28-17)13-29-20-12-25-21(30-20)26-18(27)9-8-14-10-23-16-7-5-4-6-15(14)16/h4-7,10-12,23H,8-9,13H2,1-3H3,(H,25,26,27)
InChIKeyCWQLWBNITZPLEV-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.77
Rot. Bonds7

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

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 22971049) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID22971049
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCc3c[nH]c4ccccc34)s2)o1
InChIInChI=1S/C22H24N4O2S2/c1-22(2,3)17-11-24-19(28-17)13-29-20-12-25-21(30-20)26-18(27)9-8-14-10-23-16-7-5-4-6-15(14)16/h4-7,10-12,23H,8-9,13H2,1-3H3,(H,25,26,27)
InChIKeyCWQLWBNITZPLEV-UHFFFAOYSA-N
XLogP5.77
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide (CID 22971049) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCc3c[nH]c4ccccc34)s2)o1.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is CWQLWBNITZPLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-22(2,3)17-11-24-19(28-17)13-29-20-12-25-21(30-20)26-18(27)9-8-14-10-23-16-7-5-4-6-15(14)16/h4-7,10-12,23H,8-9,13H2,1-3H3,(H,25,26,27).
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 440.59 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 22971049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).