prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate

C26H28ClN3O5S2 — CID 140536539

About prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate

prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate (PubChem CID 140536539) has the molecular formula C26H28ClN3O5S2 and a molecular weight of 562.11 g/mol. Its IUPAC name is prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate
• PubChem CID: 140536539
• Molecular Formula: C26H28ClN3O5S2
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.12
• IUPAC Name: prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate
• SMILES: C=CCOC(=O)/N=c1\sc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cn1C
• InChI: InChI=1S/C26H28ClN3O5S2/c1-3-13-35-26(32)28-25-29(2)17-23(36-25)18-8-11-30(12-9-18)24(31)10-14-37(33,34)22-7-5-19-15-21(27)6-4-20(19)16-22/h3-7,15-18H,1,8-14H2,2H3/b28-25-
• InChIKey: CXWVSKNHDYSKKR-FVDSYPCUSA-N
• XLogP: 4.69
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate?

The IUPAC name of prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate (CID 140536539) is prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate.

What is the SMILES notation for prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate?

The canonical SMILES for prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate is C=CCOC(=O)/N=c1\sc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cn1C.

What is the InChIKey of prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate?

The InChIKey is CXWVSKNHDYSKKR-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H28ClN3O5S2/c1-3-13-35-26(32)28-25-29(2)17-23(36-25)18-8-11-30(12-9-18)24(31)10-14-37(33,34)22-7-5-19-15-21(27)6-4-20(19)16-22/h3-7,15-18H,1,8-14H2,2H3/b28-25-.

What are the key properties of prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate?

prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate has a molecular weight of 562.11 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate is sourced from PubChem (CID 140536539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).