2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide

C23H30N4OS2 — CID 510243

IUPAC2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCc3cccs3)s2)c(C(C)C)c1
InChIInChI=1S/C23H30N4OS2/c1-13(2)16-10-18(14(3)4)20(19(11-16)15(5)6)21(28)25-23-27-26-22(30-23)24-12-17-8-7-9-29-17/h7-11,13-15H,12H2,1-6H3,(H,24,26)(H,25,27,28)
InChIKeyNKLDIMHVABATKJ-UHFFFAOYSA-N
MW442.65 g/mol
LogP6.83
Rot. Bonds8

About 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide

2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 510243) has the molecular formula C23H30N4OS2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID510243
Molecular FormulaC23H30N4OS2
Molecular Weight442.65 g/mol
Exact Mass442.19
IUPAC Name2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCc3cccs3)s2)c(C(C)C)c1
InChIInChI=1S/C23H30N4OS2/c1-13(2)16-10-18(14(3)4)20(19(11-16)15(5)6)21(28)25-23-27-26-22(30-23)24-12-17-8-7-9-29-17/h7-11,13-15H,12H2,1-6H3,(H,24,26)(H,25,27,28)
InChIKeyNKLDIMHVABATKJ-UHFFFAOYSA-N
XLogP6.83
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 510243) is 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCc3cccs3)s2)c(C(C)C)c1.
What is the InChIKey of 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is NKLDIMHVABATKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS2/c1-13(2)16-10-18(14(3)4)20(19(11-16)15(5)6)21(28)25-23-27-26-22(30-23)24-12-17-8-7-9-29-17/h7-11,13-15H,12H2,1-6H3,(H,24,26)(H,25,27,28).
What are the key properties of 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 442.65 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 510243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).