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

C29H27Cl2N5O2S2 — CID 139997639

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

3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide (PubChem CID 139997639) has the molecular formula C29H27Cl2N5O2S2 and a molecular weight of 612.61 g/mol. Its IUPAC name is 3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 139997639
• Molecular Formula: C29H27Cl2N5O2S2
• Molecular Weight: 612.61 g/mol
• Exact Mass: 611.10
• IUPAC Name: 3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide
• SMILES: NC(=O)CSc1nc(-c2cccc(C(=O)N(c3ccccn3)C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)c2)cs1
• InChI: InChI=1S/C29H27Cl2N5O2S2/c30-23-8-7-19(14-24(23)31)16-35-12-9-22(10-13-35)36(27-6-1-2-11-33-27)28(38)21-5-3-4-20(15-21)25-17-39-29(34-25)40-18-26(32)37/h1-8,11,14-15,17,22H,9-10,12-13,16,18H2,(H2,32,37)
• InChIKey: UOCCJTJTVJFCLW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide (CID 139997639) is 3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide.

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

The canonical SMILES for 3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide is NC(=O)CSc1nc(-c2cccc(C(=O)N(c3ccccn3)C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)c2)cs1.

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

The InChIKey is UOCCJTJTVJFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2S2/c30-23-8-7-19(14-24(23)31)16-35-12-9-22(10-13-35)36(27-6-1-2-11-33-27)28(38)21-5-3-4-20(15-21)25-17-39-29(34-25)40-18-26(32)37/h1-8,11,14-15,17,22H,9-10,12-13,16,18H2,(H2,32,37).

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

3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 612.61 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 139997639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).