(2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide

C29H33Cl2N5O2S2 — CID 58714413

About (2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 58714413) has the molecular formula C29H33Cl2N5O2S2 and a molecular weight of 618.66 g/mol. Its IUPAC name is (2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 58714413
• Molecular Formula: C29H33Cl2N5O2S2
• Molecular Weight: 618.66 g/mol
• Exact Mass: 617.15
• IUPAC Name: (2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide
• SMILES: CN1CCC[C@H]1C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C29H33Cl2N5O2S2/c1-35-11-3-6-26(35)28(38)33-22-5-2-4-20(15-22)25-17-39-29(34-25)40-18-27(37)32-21-9-12-36(13-10-21)16-19-7-8-23(30)24(31)14-19/h2,4-5,7-8,14-15,17,21,26H,3,6,9-13,16,18H2,1H3,(H,32,37)(H,33,38)/t26-/m0/s1
• InChIKey: HPQUQOWPXZZFOI-SANMLTNESA-N
• XLogP: 6.02
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide (CID 58714413) is (2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

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

The InChIKey is HPQUQOWPXZZFOI-SANMLTNESA-N. The full InChI is InChI=1S/C29H33Cl2N5O2S2/c1-35-11-3-6-26(35)28(38)33-22-5-2-4-20(15-22)25-17-39-29(34-25)40-18-27(37)32-21-9-12-36(13-10-21)16-19-7-8-23(30)24(31)14-19/h2,4-5,7-8,14-15,17,21,26H,3,6,9-13,16,18H2,1H3,(H,32,37)(H,33,38)/t26-/m0/s1.

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

(2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58714413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).