2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

C23H22ClF2N5O2S — CID 162533782

About 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533782) has the molecular formula C23H22ClF2N5O2S and a molecular weight of 505.98 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

• Compound Name: 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
• PubChem CID: 162533782
• Molecular Formula: C23H22ClF2N5O2S
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
• SMILES: O=C(NC1CCC(F)(F)CC1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cncs2)cc1
• InChI: InChI=1S/C23H22ClF2N5O2S/c24-9-20(32)31(18-3-1-15(2-4-18)19-12-29-14-34-19)21(16-10-27-13-28-11-16)22(33)30-17-5-7-23(25,26)8-6-17/h1-4,10-14,17,21H,5-9H2,(H,30,33)
• InChIKey: QRKLAOHAANYNRH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533782) is 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)CC1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cncs2)cc1.

What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The InChIKey is QRKLAOHAANYNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2S/c24-9-20(32)31(18-3-1-15(2-4-18)19-12-29-14-34-19)21(16-10-27-13-28-11-16)22(33)30-17-5-7-23(25,26)8-6-17/h1-4,10-14,17,21H,5-9H2,(H,30,33).

What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 505.98 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).