(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C28H33FN6O4S — CID 175849702

IUPAC(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)C3CCN(C)CC3)cc2)s1
InChIInChI=1S/C28H33FN6O4S/c1-17(27(31)38)35(21-8-6-19(29)7-9-21)28-32-26(30)25(40-28)24(37)18-4-10-22(11-5-18)39-16-23(36)34(3)20-12-14-33(2)15-13-20/h4-11,17,20H,12-16,30H2,1-3H3,(H2,31,38)/t17-/m1/s1
InChIKeyZODZTVVJHLFHTG-QGZVFWFLSA-N
MW568.68 g/mol
LogP3.04
Rot. Bonds10

About (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 175849702) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID175849702
Molecular FormulaC28H33FN6O4S
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC Name(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)C3CCN(C)CC3)cc2)s1
InChIInChI=1S/C28H33FN6O4S/c1-17(27(31)38)35(21-8-6-19(29)7-9-21)28-32-26(30)25(40-28)24(37)18-4-10-22(11-5-18)39-16-23(36)34(3)20-12-14-33(2)15-13-20/h4-11,17,20H,12-16,30H2,1-3H3,(H2,31,38)/t17-/m1/s1
InChIKeyZODZTVVJHLFHTG-QGZVFWFLSA-N
XLogP3.04
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 175849702) is (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)C3CCN(C)CC3)cc2)s1.
What is the InChIKey of (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is ZODZTVVJHLFHTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c1-17(27(31)38)35(21-8-6-19(29)7-9-21)28-32-26(30)25(40-28)24(37)18-4-10-22(11-5-18)39-16-23(36)34(3)20-12-14-33(2)15-13-20/h4-11,17,20H,12-16,30H2,1-3H3,(H2,31,38)/t17-/m1/s1.
What are the key properties of (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
(2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 568.68 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[4-amino-5-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 175849702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).