4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide

C22H22N4OS — CID 1401180

IUPAC4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1
InChIInChI=1S/C22H22N4OS/c1-22(2,3)16-10-8-14(9-11-16)20(27)24-21-26-25-19(28-21)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,23H,12H2,1-3H3,(H,24,26,27)
InChIKeyBRXUYAZRQGXKPF-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.16
Rot. Bonds4

About 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide

4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1401180) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1401180
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1
InChIInChI=1S/C22H22N4OS/c1-22(2,3)16-10-8-14(9-11-16)20(27)24-21-26-25-19(28-21)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,23H,12H2,1-3H3,(H,24,26,27)
InChIKeyBRXUYAZRQGXKPF-UHFFFAOYSA-N
XLogP5.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1401180) is 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BRXUYAZRQGXKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-22(2,3)16-10-8-14(9-11-16)20(27)24-21-26-25-19(28-21)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,23H,12H2,1-3H3,(H,24,26,27).
What are the key properties of 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 390.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1401180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).