2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide

C22H31ClN4O3S — CID 168939840

About 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide

2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide (PubChem CID 168939840) has the molecular formula C22H31ClN4O3S and a molecular weight of 467.04 g/mol. Its IUPAC name is 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide
• PubChem CID: 168939840
• Molecular Formula: C22H31ClN4O3S
• Molecular Weight: 467.04 g/mol
• Exact Mass: 466.18
• IUPAC Name: 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2cccc(C)c2Cl)CC1)S(C)=O
• InChI: InChI=1S/C22H31ClN4O3S/c1-5-11-24-20(28)14-25-21(29)15-27(31(4)30)18-9-12-26(13-10-18)17(3)19-8-6-7-16(2)22(19)23/h1,6-8,17-18H,9-15H2,2-4H3,(H,24,28)(H,25,29)
• InChIKey: QYHRZLYUGVUTPJ-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.04
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?

The IUPAC name of 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide (CID 168939840) is 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide.

What is the SMILES notation for 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?

The canonical SMILES for 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2cccc(C)c2Cl)CC1)S(C)=O.

What is the InChIKey of 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?

The InChIKey is QYHRZLYUGVUTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3S/c1-5-11-24-20(28)14-25-21(29)15-27(31(4)30)18-9-12-26(13-10-18)17(3)19-8-6-7-16(2)22(19)23/h1,6-8,17-18H,9-15H2,2-4H3,(H,24,28)(H,25,29).

What are the key properties of 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?

2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide has a molecular weight of 467.04 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 168939840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).