N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide

C28H33Cl2N5OS2 — CID 58714397

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 58714397) has the molecular formula C28H33Cl2N5OS2 and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 58714397
• Molecular Formula: C28H33Cl2N5OS2
• Molecular Weight: 590.65 g/mol
• Exact Mass: 589.15
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc(-c2cccc(NC[C@H]3CCCN3)c2)cs1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C28H33Cl2N5OS2/c29-24-7-6-19(13-25(24)30)16-35-11-8-21(9-12-35)33-27(36)18-38-28-34-26(17-37-28)20-3-1-4-22(14-20)32-15-23-5-2-10-31-23/h1,3-4,6-7,13-14,17,21,23,31-32H,2,5,8-12,15-16,18H2,(H,33,36)/t23-/m1/s1
• InChIKey: QOKLWORCQLAGCQ-HSZRJFAPSA-N
• XLogP: 6.15
• TPSA: 69.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 58714397) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2cccc(NC[C@H]3CCCN3)c2)cs1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide?

The InChIKey is QOKLWORCQLAGCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33Cl2N5OS2/c29-24-7-6-19(13-25(24)30)16-35-11-8-21(9-12-35)33-27(36)18-38-28-34-26(17-37-28)20-3-1-4-22(14-20)32-15-23-5-2-10-31-23/h1,3-4,6-7,13-14,17,21,23,31-32H,2,5,8-12,15-16,18H2,(H,33,36)/t23-/m1/s1.

What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide?

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 590.65 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 58714397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).