2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide

C23H21Cl3N4O3S2 — CID 21061257

About 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide

2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 21061257) has the molecular formula C23H21Cl3N4O3S2 and a molecular weight of 571.94 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
• PubChem CID: 21061257
• Molecular Formula: C23H21Cl3N4O3S2
• Molecular Weight: 571.94 g/mol
• Exact Mass: 570.01
• IUPAC Name: 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
• SMILES: O=C(CSc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C23H21Cl3N4O3S2/c24-17-3-1-14(9-19(17)26)11-29-7-5-16(6-8-29)27-22(31)13-35-23-28-20(12-34-23)15-2-4-18(25)21(10-15)30(32)33/h1-4,9-10,12,16H,5-8,11,13H2,(H,27,31)
• InChIKey: FWAVMZBANWXRGB-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 88.37 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	571.94
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (CID 21061257) is 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide.

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

The canonical SMILES for 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is O=C(CSc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.

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

The InChIKey is FWAVMZBANWXRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O3S2/c24-17-3-1-14(9-19(17)26)11-29-7-5-16(6-8-29)27-22(31)13-35-23-28-20(12-34-23)15-2-4-18(25)21(10-15)30(32)33/h1-4,9-10,12,16H,5-8,11,13H2,(H,27,31).

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

2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 571.94 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 21061257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).