N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide

C14H22N4O2S2 — CID 9232049

About N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 9232049) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 9232049
• Molecular Formula: C14H22N4O2S2
• Molecular Weight: 342.49 g/mol
• Exact Mass: 342.12
• IUPAC Name: N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: CCC(=O)N(c1nn(CN2CCC[C@H](O)C2)c(=S)s1)C1CC1
• InChI: InChI=1S/C14H22N4O2S2/c1-2-12(20)18(10-5-6-10)13-15-17(14(21)22-13)9-16-7-3-4-11(19)8-16/h10-11,19H,2-9H2,1H3/t11-/m0/s1
• InChIKey: OEMIZPQRUWAXLO-NSHDSACASA-N
• XLogP: 1.99
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide (CID 9232049) is N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nn(CN2CCC[C@H](O)C2)c(=S)s1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is OEMIZPQRUWAXLO-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-2-12(20)18(10-5-6-10)13-15-17(14(21)22-13)9-16-7-3-4-11(19)8-16/h10-11,19H,2-9H2,1H3/t11-/m0/s1.

What are the key properties of N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?

N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 342.49 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 9232049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).