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

C12H20N4O3S2 — CID 22517537

IUPAC2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC1CCN(S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)CC1
InChIInChI=1S/C12H20N4O3S2/c1-8(2)10(17)13-11-14-15-12(20-11)21(18,19)16-6-4-9(3)5-7-16/h8-9H,4-7H2,1-3H3,(H,13,14,17)
InChIKeyOHRNHRLIOSUIFD-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.55
Rot. Bonds4

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

2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 22517537) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID22517537
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC1CCN(S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)CC1
InChIInChI=1S/C12H20N4O3S2/c1-8(2)10(17)13-11-14-15-12(20-11)21(18,19)16-6-4-9(3)5-7-16/h8-9H,4-7H2,1-3H3,(H,13,14,17)
InChIKeyOHRNHRLIOSUIFD-UHFFFAOYSA-N
XLogP1.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.55
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 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide (CID 22517537) is 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide is CC1CCN(S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)CC1.
What is the InChIKey of 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is OHRNHRLIOSUIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-8(2)10(17)13-11-14-15-12(20-11)21(18,19)16-6-4-9(3)5-7-16/h8-9H,4-7H2,1-3H3,(H,13,14,17).
What are the key properties of 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 332.45 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 22517537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).