(2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide

C27H26FN3O2S — CID 93307170

IUPAC(2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide
SMILESCOc1ccccc1N(c1nc(-c2ccc(C)cc2)cs1)[C@H](C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H26FN3O2S/c1-18-8-12-21(13-9-18)23-17-34-27(30-23)31(24-6-4-5-7-25(24)33-3)19(2)26(32)29-16-20-10-14-22(28)15-11-20/h4-15,17,19H,16H2,1-3H3,(H,29,32)/t19-/m1/s1
InChIKeyINIJEHYPQIKNCR-LJQANCHMSA-N
MW475.59 g/mol
LogP6.11
Rot. Bonds8

About (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide

(2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide (PubChem CID 93307170) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide
PubChem CID93307170
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC Name(2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide
SMILESCOc1ccccc1N(c1nc(-c2ccc(C)cc2)cs1)[C@H](C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H26FN3O2S/c1-18-8-12-21(13-9-18)23-17-34-27(30-23)31(24-6-4-5-7-25(24)33-3)19(2)26(32)29-16-20-10-14-22(28)15-11-20/h4-15,17,19H,16H2,1-3H3,(H,29,32)/t19-/m1/s1
InChIKeyINIJEHYPQIKNCR-LJQANCHMSA-N
XLogP6.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide?
The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide (CID 93307170) is (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide.
What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide?
The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide is COc1ccccc1N(c1nc(-c2ccc(C)cc2)cs1)[C@H](C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide?
The InChIKey is INIJEHYPQIKNCR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-18-8-12-21(13-9-18)23-17-34-27(30-23)31(24-6-4-5-7-25(24)33-3)19(2)26(32)29-16-20-10-14-22(28)15-11-20/h4-15,17,19H,16H2,1-3H3,(H,29,32)/t19-/m1/s1.
What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide?
(2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide has a molecular weight of 475.59 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide is sourced from PubChem (CID 93307170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).