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

C22H20ClF2N5O2S — CID 162533729

IUPAC(2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)C1)[C@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2cncs2)cc1
InChIInChI=1S/C22H20ClF2N5O2S/c23-8-19(31)30(17-3-1-14(2-4-17)18-11-28-13-33-18)20(15-9-26-12-27-10-15)21(32)29-16-5-6-22(24,25)7-16/h1-4,9-13,16,20H,5-8H2,(H,29,32)/t16?,20-/m0/s1
InChIKeyZCTYRNJKJVAFKC-FZCLLLDFSA-N
MW491.95 g/mol
LogP4.22
Rot. Bonds7

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

(2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533729) has the molecular formula C22H20ClF2N5O2S and a molecular weight of 491.95 g/mol. Its IUPAC name is (2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533729
Molecular FormulaC22H20ClF2N5O2S
Molecular Weight491.95 g/mol
Exact Mass491.10
IUPAC Name(2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)C1)[C@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2cncs2)cc1
InChIInChI=1S/C22H20ClF2N5O2S/c23-8-19(31)30(17-3-1-14(2-4-17)18-11-28-13-33-18)20(15-9-26-12-27-10-15)21(32)29-16-5-6-22(24,25)7-16/h1-4,9-13,16,20H,5-8H2,(H,29,32)/t16?,20-/m0/s1
InChIKeyZCTYRNJKJVAFKC-FZCLLLDFSA-N
XLogP4.22
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.22
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

US8759366, 4-{[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]carbonyl}piperazin-2-one
CID 67429568
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-601K
CID 162533824
WO2021219089, INSCoV-601K (1)
CID 162533826
WO2021219089, INSCoV-601K (2)
CID 162533827
US11731944, Example 1a
CID 168511453
US11731944, Example 100a
CID 168511517
US11731944, Example 100b
CID 168511518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of (2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide (CID 162533729) is (2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for (2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for (2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)C1)[C@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2cncs2)cc1.
What is the InChIKey of (2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is ZCTYRNJKJVAFKC-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2S/c23-8-19(31)30(17-3-1-14(2-4-17)18-11-28-13-33-18)20(15-9-26-12-27-10-15)21(32)29-16-5-6-22(24,25)7-16/h1-4,9-13,16,20H,5-8H2,(H,29,32)/t16?,20-/m0/s1.
What are the key properties of (2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide?
(2S)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 491.95 g/mol, XLogP of 4.22, 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-(1,3-thiazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).