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

C22H31ClN4O4S — CID 168939983

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

2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide (PubChem CID 168939983) has the molecular formula C22H31ClN4O4S and a molecular weight of 483.03 g/mol. Its IUPAC name is 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide
• PubChem CID: 168939983
• Molecular Formula: C22H31ClN4O4S
• Molecular Weight: 483.03 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2ccc(OC)c(Cl)c2)CC1)S(C)=O
• InChI: InChI=1S/C22H31ClN4O4S/c1-5-10-24-21(28)14-25-22(29)15-27(32(4)30)18-8-11-26(12-9-18)16(2)17-6-7-20(31-3)19(23)13-17/h1,6-7,13,16,18H,8-12,14-15H2,2-4H3,(H,24,28)(H,25,29)
• InChIKey: ODPDYWWMDMDNQL-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.03
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?

The IUPAC name of 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide (CID 168939983) is 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide.

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

The canonical SMILES for 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2ccc(OC)c(Cl)c2)CC1)S(C)=O.

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

The InChIKey is ODPDYWWMDMDNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O4S/c1-5-10-24-21(28)14-25-22(29)15-27(32(4)30)18-8-11-26(12-9-18)16(2)17-6-7-20(31-3)19(23)13-17/h1,6-7,13,16,18H,8-12,14-15H2,2-4H3,(H,24,28)(H,25,29).

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

2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide has a molecular weight of 483.03 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 168939983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).