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

C23H22ClF2N5O2S — CID 162533804

IUPAC2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cnccn1)N(C(=O)CCl)c1ccc(-c2cncs2)cc1
InChIInChI=1S/C23H22ClF2N5O2S/c24-11-20(32)31(17-3-1-15(2-4-17)19-13-28-14-34-19)21(18-12-27-9-10-29-18)22(33)30-16-5-7-23(25,26)8-6-16/h1-4,9-10,12-14,16,21H,5-8,11H2,(H,30,33)
InChIKeySDWKGTBSCHFORD-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.61
Rot. Bonds7

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

2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide (PubChem CID 162533804) 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-pyrazin-2-ylacetamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide
PubChem CID162533804
Molecular FormulaC23H22ClF2N5O2S
Molecular Weight505.98 g/mol
Exact Mass505.12
IUPAC Name2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cnccn1)N(C(=O)CCl)c1ccc(-c2cncs2)cc1
InChIInChI=1S/C23H22ClF2N5O2S/c24-11-20(32)31(17-3-1-15(2-4-17)19-13-28-14-34-19)21(18-12-27-9-10-29-18)22(33)30-16-5-7-23(25,26)8-6-16/h1-4,9-10,12-14,16,21H,5-8,11H2,(H,30,33)
InChIKeySDWKGTBSCHFORD-UHFFFAOYSA-N
XLogP4.61
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

INSCoV-614 (1B)
CID 162533734
WO2021219089, INCoV-600K
CID 162533782
INSCoV-600K(1)
CID 162533783
WO2021219089, INCoV-600K (2)
CID 162533784
WO2021219089, INSCoV-601F
CID 162533803
WO2021219089, INSCoV-601G (1)
CID 162533805
WO2021219089, INSCoV-601G (2)
CID 162533806
WO2021219089, INSCoV-601I
CID 162533817
INSCoV-601I(1)
CID 162533818
WO2021219089, INSCoV-601I (2)
CID 162533819
WO2021219089, INSCoV-601N
CID 162533831
WO2021219089, INSCoV-601N (1)
CID 162533835

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-pyrazin-2-ylacetamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide (CID 162533804) is 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide is O=C(NC1CCC(F)(F)CC1)C(c1cnccn1)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-pyrazin-2-ylacetamide?
The InChIKey is SDWKGTBSCHFORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2S/c24-11-20(32)31(17-3-1-15(2-4-17)19-13-28-14-34-19)21(18-12-27-9-10-29-18)22(33)30-16-5-7-23(25,26)8-6-16/h1-4,9-10,12-14,16,21H,5-8,11H2,(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-pyrazin-2-ylacetamide?
2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-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-pyrazin-2-ylacetamide is sourced from PubChem (CID 162533804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).