methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate

C25H25Cl2N3O3S2 — CID 142887971

About methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate

methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate (PubChem CID 142887971) has the molecular formula C25H25Cl2N3O3S2 and a molecular weight of 550.53 g/mol. Its IUPAC name is methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate
• PubChem CID: 142887971
• Molecular Formula: C25H25Cl2N3O3S2
• Molecular Weight: 550.53 g/mol
• Exact Mass: 549.07
• IUPAC Name: methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1
• InChI: InChI=1S/C25H25Cl2N3O3S2/c1-33-24(32)18-5-3-17(4-6-18)22-14-34-25(29-22)35-15-23(31)28-19-8-10-30(11-9-19)13-16-2-7-20(26)21(27)12-16/h2-7,12,14,19H,8-11,13,15H2,1H3,(H,28,31)
• InChIKey: SKDPCSWNLOSOGE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate?

The IUPAC name of methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate (CID 142887971) is methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate.

What is the SMILES notation for methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate?

The canonical SMILES for methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1.

What is the InChIKey of methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate?

The InChIKey is SKDPCSWNLOSOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3S2/c1-33-24(32)18-5-3-17(4-6-18)22-14-34-25(29-22)35-15-23(31)28-19-8-10-30(11-9-19)13-16-2-7-20(26)21(27)12-16/h2-7,12,14,19H,8-11,13,15H2,1H3,(H,28,31).

What are the key properties of methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate?

methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate has a molecular weight of 550.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 142887971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).