3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide

C19H29N5O3S — CID 100753610

About 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide

3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide (PubChem CID 100753610) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide
• PubChem CID: 100753610
• Molecular Formula: C19H29N5O3S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.20
• IUPAC Name: 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide
• SMILES: CON(C)C(=O)CCSc1nnc(N2C[C@@H](C)C[C@H](C)C2)n1Cc1ccco1
• InChI: InChI=1S/C19H29N5O3S/c1-14-10-15(2)12-23(11-14)18-20-21-19(24(18)13-16-6-5-8-27-16)28-9-7-17(25)22(3)26-4/h5-6,8,14-15H,7,9-13H2,1-4H3/t14-,15-/m0/s1
• InChIKey: YYNGLWDMKPDVMN-GJZGRUSLSA-N
• XLogP: 2.90
• TPSA: 76.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide?

The IUPAC name of 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide (CID 100753610) is 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide.

What is the SMILES notation for 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide?

The canonical SMILES for 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide is CON(C)C(=O)CCSc1nnc(N2C[C@@H](C)C[C@H](C)C2)n1Cc1ccco1.

What is the InChIKey of 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide?

The InChIKey is YYNGLWDMKPDVMN-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-14-10-15(2)12-23(11-14)18-20-21-19(24(18)13-16-6-5-8-27-16)28-9-7-17(25)22(3)26-4/h5-6,8,14-15H,7,9-13H2,1-4H3/t14-,15-/m0/s1.

What are the key properties of 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide?

3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide has a molecular weight of 407.54 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide is sourced from PubChem (CID 100753610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).