(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

C20H20FN3OS2 — CID 8015493

IUPAC(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nc(-c2ccc(F)cc2)cs1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H20FN3OS2/c1-13(19(25)22-16-8-10-17(11-9-16)24(2)3)27-20-23-18(12-26-20)14-4-6-15(21)7-5-14/h4-13H,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyLWLSDPUQZXVTJN-CYBMUJFWSA-N
MW401.53 g/mol
LogP5.13
Rot. Bonds6

About (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (PubChem CID 8015493) has the molecular formula C20H20FN3OS2 and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
PubChem CID8015493
Molecular FormulaC20H20FN3OS2
Molecular Weight401.53 g/mol
Exact Mass401.10
IUPAC Name(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nc(-c2ccc(F)cc2)cs1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H20FN3OS2/c1-13(19(25)22-16-8-10-17(11-9-16)24(2)3)27-20-23-18(12-26-20)14-4-6-15(21)7-5-14/h4-13H,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyLWLSDPUQZXVTJN-CYBMUJFWSA-N
XLogP5.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778325
(2S)-N-(2-cyanophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 2591295
N-cyclohexyl-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778344
(2R)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8943402
(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8943365
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112810702
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4544119
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25346938
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894
(2R)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 9484086
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 46811270

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (CID 8015493) is (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is C[C@@H](Sc1nc(-c2ccc(F)cc2)cs1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LWLSDPUQZXVTJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FN3OS2/c1-13(19(25)22-16-8-10-17(11-9-16)24(2)3)27-20-23-18(12-26-20)14-4-6-15(21)7-5-14/h4-13H,1-3H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide has a molecular weight of 401.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8015493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).