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

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

3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 71577171) has the molecular formula C18H28N6O2S3 and a molecular weight of 456.66 g/mol. Its IUPAC name is 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name	3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID	71577171
Molecular Formula	C18H28N6O2S3
Molecular Weight	456.66 g/mol
Exact Mass	456.14
IUPAC Name	3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILES	CC(C)CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CC(C)C)s2)s1
InChI	InChI=1S/C18H28N6O2S3/c1-11(2)9-13(25)19-17-23-21-15(28-17)5-7-27-8-6-16-22-24-18(29-16)20-14(26)10-12(3)4/h11-12H,5-10H2,1-4H3,(H,19,23,25)(H,20,24,26)
InChIKey	LPMCSGHCJDHRGS-UHFFFAOYSA-N
XLogP	3.88
TPSA	109.76 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 71577171) is 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide is CC(C)CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CC(C)C)s2)s1.

What is the InChIKey of 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is LPMCSGHCJDHRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S3/c1-11(2)9-13(25)19-17-23-21-15(28-17)5-7-27-8-6-16-22-24-18(29-16)20-14(26)10-12(3)4/h11-12H,5-10H2,1-4H3,(H,19,23,25)(H,20,24,26).

What are the key properties of 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide?

3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 456.66 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 71577171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).