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

C23H22ClF2N5O2S — CID 162533827

IUPAC(2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccns2)cc1
InChIInChI=1S/C23H22ClF2N5O2S/c24-11-20(32)31(18-3-1-15(2-4-18)19-7-10-29-34-19)21(16-12-27-14-28-13-16)22(33)30-17-5-8-23(25,26)9-6-17/h1-4,7,10,12-14,17,21H,5-6,8-9,11H2,(H,30,33)/t21-/m0/s1
InChIKeyHOLDEJKTYVPWBJ-NRFANRHFSA-N
MW505.98 g/mol
LogP4.61
Rot. Bonds7

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

(2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533827) has the molecular formula C23H22ClF2N5O2S and a molecular weight of 505.98 g/mol. Its IUPAC name is (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533827
Molecular FormulaC23H22ClF2N5O2S
Molecular Weight505.98 g/mol
Exact Mass505.12
IUPAC Name(2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccns2)cc1
InChIInChI=1S/C23H22ClF2N5O2S/c24-11-20(32)31(18-3-1-15(2-4-18)19-7-10-29-34-19)21(16-12-27-14-28-13-16)22(33)30-17-5-8-23(25,26)9-6-17/h1-4,7,10,12-14,17,21H,5-6,8-9,11H2,(H,30,33)/t21-/m0/s1
InChIKeyHOLDEJKTYVPWBJ-NRFANRHFSA-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'}

Analyze (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide with MolForge

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Related Compounds

WO2021219089, INSCoV-601S (1A)
CID 162533729
INSCoV-614 (1B)
CID 162533734
WO2021219089, INCoV-600K
CID 162533782
INSCoV-600K(1)
CID 162533783
WO2021219089, INCoV-600K (2)
CID 162533784
WO2021219089, INSCoV-600L
CID 162533785
WO2021219089, INSCoV-601I
CID 162533817
INSCoV-601I(1)
CID 162533818
WO2021219089, INSCoV-601I (2)
CID 162533819
WO2021219089, INSCoV-601K
CID 162533824
WO2021219089, INSCoV-601K (1)
CID 162533826
WO2021219089, INSCoV-601L
CID 162533828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533827) is (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)CC1)[C@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccns2)cc1.
What is the InChIKey of (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is HOLDEJKTYVPWBJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2S/c24-11-20(32)31(18-3-1-15(2-4-18)19-7-10-29-34-19)21(16-12-27-14-28-13-16)22(33)30-17-5-8-23(25,26)9-6-17/h1-4,7,10,12-14,17,21H,5-6,8-9,11H2,(H,30,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
(2S)-2-[N-(2-chloroacetyl)-4-(1,2-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 (2S)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).