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

C13H22N4O3S2 — CID 22517539

IUPAC3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCC(C)CC2)s1
InChIInChI=1S/C13H22N4O3S2/c1-9(2)8-11(18)14-12-15-16-13(21-12)22(19,20)17-6-4-10(3)5-7-17/h9-10H,4-8H2,1-3H3,(H,14,15,18)
InChIKeyDYSGFYMLZQFXCE-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.94
Rot. Bonds5

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

3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 22517539) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID22517539
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC Name3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCC(C)CC2)s1
InChIInChI=1S/C13H22N4O3S2/c1-9(2)8-11(18)14-12-15-16-13(21-12)22(19,20)17-6-4-10(3)5-7-17/h9-10H,4-8H2,1-3H3,(H,14,15,18)
InChIKeyDYSGFYMLZQFXCE-UHFFFAOYSA-N
XLogP1.94
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide (CID 22517539) is 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide is CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCC(C)CC2)s1.
What is the InChIKey of 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is DYSGFYMLZQFXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-9(2)8-11(18)14-12-15-16-13(21-12)22(19,20)17-6-4-10(3)5-7-17/h9-10H,4-8H2,1-3H3,(H,14,15,18).
What are the key properties of 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide?
3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 346.48 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 22517539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).