2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide

C18H28N6O2S2 — CID 74982468

IUPAC2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(C)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(C)CC)s2)s1
InChIInChI=1S/C18H28N6O2S2/c1-5-11(3)15(25)19-17-23-21-13(27-17)9-7-8-10-14-22-24-18(28-14)20-16(26)12(4)6-2/h11-12H,5-10H2,1-4H3,(H,19,23,25)(H,20,24,26)
InChIKeyOGDSPCLHNCWSLK-UHFFFAOYSA-N
MW424.60 g/mol
LogP3.92
Rot. Bonds11

About 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide

2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 74982468) has the molecular formula C18H28N6O2S2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID74982468
Molecular FormulaC18H28N6O2S2
Molecular Weight424.60 g/mol
Exact Mass424.17
IUPAC Name2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(C)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(C)CC)s2)s1
InChIInChI=1S/C18H28N6O2S2/c1-5-11(3)15(25)19-17-23-21-13(27-17)9-7-8-10-14-22-24-18(28-14)20-16(26)12(4)6-2/h11-12H,5-10H2,1-4H3,(H,19,23,25)(H,20,24,26)
InChIKeyOGDSPCLHNCWSLK-UHFFFAOYSA-N
XLogP3.92
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 74982468) is 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide is CCC(C)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(C)CC)s2)s1.
What is the InChIKey of 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is OGDSPCLHNCWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S2/c1-5-11(3)15(25)19-17-23-21-13(27-17)9-7-8-10-14-22-24-18(28-14)20-16(26)12(4)6-2/h11-12H,5-10H2,1-4H3,(H,19,23,25)(H,20,24,26).
What are the key properties of 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide?
2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 424.60 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[4-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 74982468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).