tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate

C33H39Cl2N5O3S2 — CID 142182961

About tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 142182961) has the molecular formula C33H39Cl2N5O3S2 and a molecular weight of 688.75 g/mol. Its IUPAC name is tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate
• PubChem CID: 142182961
• Molecular Formula: C33H39Cl2N5O3S2
• Molecular Weight: 688.75 g/mol
• Exact Mass: 687.19
• IUPAC Name: tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC=C1CNc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C33H39Cl2N5O3S2/c1-33(2,3)43-32(42)40-13-5-8-26(40)18-36-25-7-4-6-23(17-25)29-20-44-31(38-29)45-21-30(41)37-24-11-14-39(15-12-24)19-22-9-10-27(34)28(35)16-22/h4,6-10,16-17,20,24,36H,5,11-15,18-19,21H2,1-3H3,(H,37,41)
• InChIKey: SUISERJEZKYYKJ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate (CID 142182961) is tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C1CNc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

What is the InChIKey of tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate?

The InChIKey is SUISERJEZKYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O3S2/c1-33(2,3)43-32(42)40-13-5-8-26(40)18-36-25-7-4-6-23(17-25)29-20-44-31(38-29)45-21-30(41)37-24-11-14-39(15-12-24)19-22-9-10-27(34)28(35)16-22/h4,6-10,16-17,20,24,36H,5,11-15,18-19,21H2,1-3H3,(H,37,41).

What are the key properties of tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate?

tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 688.75 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]methyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 142182961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).