N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

C23H29N5O4S2 — CID 1173967

About N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 1173967) has the molecular formula C23H29N5O4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
• PubChem CID: 1173967
• Molecular Formula: C23H29N5O4S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
• SMILES: C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1
• InChI: InChI=1S/C23H29N5O4S2/c1-16-6-4-7-17(2)28(16)21(29)15-33-23-25-24-22(27(23)14-20-8-5-13-32-20)18-9-11-19(12-10-18)26-34(3,30)31/h5,8-13,16-17,26H,4,6-7,14-15H2,1-3H3/t16-,17-/m1/s1
• InChIKey: SYNYXIPHBBTSMF-IAGOWNOFSA-N
• XLogP: 3.84
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 1173967) is N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1.

What is the InChIKey of N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?

The InChIKey is SYNYXIPHBBTSMF-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H29N5O4S2/c1-16-6-4-7-17(2)28(16)21(29)15-33-23-25-24-22(27(23)14-20-8-5-13-32-20)18-9-11-19(12-10-18)26-34(3,30)31/h5,8-13,16-17,26H,4,6-7,14-15H2,1-3H3/t16-,17-/m1/s1.

What are the key properties of N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?

N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 503.65 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1173967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).