1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride

C51H66Cl3N9O6S2 — CID 158902760

About 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride

1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride (PubChem CID 158902760) has the molecular formula C51H66Cl3N9O6S2 and a molecular weight of 1071.64 g/mol. Its IUPAC name is 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride.

Molecular Properties

• Compound Name: 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride
• PubChem CID: 158902760
• Molecular Formula: C51H66Cl3N9O6S2
• Molecular Weight: 1071.64 g/mol
• Exact Mass: 1069.36
• IUPAC Name: 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride
• SMILES: O=C(Cl)C1CCOCC1.[C-]#[N+]c1c(C2CCN(C(=O)N3CCOCC3)CC2)nn(C(=O)C(C)(C)C)c1CCc1ccc(Cl)s1.[C-]#[N+]c1c(C2CCNCC2)nn(C(=O)C(C)(C)C)c1CCc1ccc(Cl)s1
• InChI: InChI=1S/C25H32ClN5O3S.C20H25ClN4OS.C6H9ClO2/c1-25(2,3)23(32)31-19(7-5-18-6-8-20(26)35-18)22(27-4)21(28-31)17-9-11-29(12-10-17)24(33)30-13-15-34-16-14-30;1-20(2,3)19(26)25-15(7-5-14-6-8-16(21)27-14)18(22-4)17(24-25)13-9-11-23-12-10-13;7-6(8)5-1-3-9-4-2-5/h6,8,17H,5,7,9-16H2,1-3H3;6,8,13,23H,5,7,9-12H2,1-3H3;5H,1-4H2
• InChIKey: JFQQTOGDAYGNRA-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 149.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.64
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride?

The IUPAC name of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride (CID 158902760) is 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride.

What is the SMILES notation for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride?

The canonical SMILES for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride is O=C(Cl)C1CCOCC1.[C-]#[N+]c1c(C2CCN(C(=O)N3CCOCC3)CC2)nn(C(=O)C(C)(C)C)c1CCc1ccc(Cl)s1.[C-]#[N+]c1c(C2CCNCC2)nn(C(=O)C(C)(C)C)c1CCc1ccc(Cl)s1.

What is the InChIKey of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride?

The InChIKey is JFQQTOGDAYGNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3S.C20H25ClN4OS.C6H9ClO2/c1-25(2,3)23(32)31-19(7-5-18-6-8-20(26)35-18)22(27-4)21(28-31)17-9-11-29(12-10-17)24(33)30-13-15-34-16-14-30;1-20(2,3)19(26)25-15(7-5-14-6-8-16(21)27-14)18(22-4)17(24-25)13-9-11-23-12-10-13;7-6(8)5-1-3-9-4-2-5/h6,8,17H,5,7,9-16H2,1-3H3;6,8,13,23H,5,7,9-12H2,1-3H3;5H,1-4H2.

What are the key properties of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride?

1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride has a molecular weight of 1071.64 g/mol, XLogP of 11.52, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride is sourced from PubChem (CID 158902760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).