(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide

C21H20ClFN2O2S — CID 123510743

IUPAC(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide
SMILESCC[C@H](Cc1ccco1)C(=O)N(c1nc(-c2cc(F)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C21H20ClFN2O2S/c1-2-13(10-16-4-3-9-27-16)20(26)25(15-6-7-15)21-24-19(12-28-21)17-11-14(23)5-8-18(17)22/h3-5,8-9,11-13,15H,2,6-7,10H2,1H3/t13-/m1/s1
InChIKeyYDBFNADIIVKNQZ-CYBMUJFWSA-N
MW418.92 g/mol
LogP5.96
Rot. Bonds7

About (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide

(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide (PubChem CID 123510743) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide
PubChem CID123510743
Molecular FormulaC21H20ClFN2O2S
Molecular Weight418.92 g/mol
Exact Mass418.09
IUPAC Name(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide
SMILESCC[C@H](Cc1ccco1)C(=O)N(c1nc(-c2cc(F)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C21H20ClFN2O2S/c1-2-13(10-16-4-3-9-27-16)20(26)25(15-6-7-15)21-24-19(12-28-21)17-11-14(23)5-8-18(17)22/h3-5,8-9,11-13,15H,2,6-7,10H2,1H3/t13-/m1/s1
InChIKeyYDBFNADIIVKNQZ-CYBMUJFWSA-N
XLogP5.96
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide?
The IUPAC name of (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide (CID 123510743) is (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide?
The canonical SMILES for (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide is CC[C@H](Cc1ccco1)C(=O)N(c1nc(-c2cc(F)ccc2Cl)cs1)C1CC1.
What is the InChIKey of (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide?
The InChIKey is YDBFNADIIVKNQZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c1-2-13(10-16-4-3-9-27-16)20(26)25(15-6-7-15)21-24-19(12-28-21)17-11-14(23)5-8-18(17)22/h3-5,8-9,11-13,15H,2,6-7,10H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide?
(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide has a molecular weight of 418.92 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 123510743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).