N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

C21H29N3O4S — CID 38769946

About N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 38769946) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
• PubChem CID: 38769946
• Molecular Formula: C21H29N3O4S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.19
• IUPAC Name: N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
• SMILES: CSCC[C@H](NC(=O)c1ccco1)C(=O)NC[C@H](c1ccco1)N1CCCCC1
• InChI: InChI=1S/C21H29N3O4S/c1-29-14-9-16(23-21(26)19-8-6-13-28-19)20(25)22-15-17(18-7-5-12-27-18)24-10-3-2-4-11-24/h5-8,12-13,16-17H,2-4,9-11,14-15H2,1H3,(H,22,25)(H,23,26)/t16-,17+/m0/s1
• InChIKey: KRMZBVNPBVAZAI-DLBZAZTESA-N
• XLogP: 3.07
• TPSA: 87.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 38769946) is N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is CSCC[C@H](NC(=O)c1ccco1)C(=O)NC[C@H](c1ccco1)N1CCCCC1.

What is the InChIKey of N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?

The InChIKey is KRMZBVNPBVAZAI-DLBZAZTESA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-29-14-9-16(23-21(26)19-8-6-13-28-19)20(25)22-15-17(18-7-5-12-27-18)24-10-3-2-4-11-24/h5-8,12-13,16-17H,2-4,9-11,14-15H2,1H3,(H,22,25)(H,23,26)/t16-,17+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?

N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 38769946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).